N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide

C107H89F8N21O10 — CID 167668344

IUPACN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1.N#Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)cc1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc(-n4ccnc4)cc3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc[nH]c3=O)ccc12
InChIInChI=1S/C29H24F2N6O2.C27H21F2N5O2.C26H23F2N5O3.C25H21F2N5O3/c30-24-8-2-18(14-25(24)31)15-26(36-28(38)20-3-5-22(6-4-20)37-12-11-33-17-37)29(39)35-16-19-1-7-23-21(13-19)9-10-34-27(23)32;28-22-8-4-17(12-23(22)29)13-24(34-26(35)19-5-1-16(14-30)2-6-19)27(36)33-15-18-3-7-21-20(11-18)9-10-32-25(21)31;1-36-19-11-18(13-30-14-19)25(34)33-23(10-15-3-5-21(27)22(28)9-15)26(35)32-12-16-2-4-20-17(8-16)6-7-31-24(20)29;26-19-6-4-14(11-20(19)27)12-21(32-24(34)18-2-1-8-30-23(18)33)25(35)31-13-15-3-5-17-16(10-15)7-9-29-22(17)28/h1-14,17,26H,15-16H2,(H2,32,34)(H,35,39)(H,36,38);1-12,24H,13,15H2,(H2,31,32)(H,33,36)(H,34,35);2-9,11,13-14,23H,10,12H2,1H3,(H2,29,31)(H,32,35)(H,33,34);1-11,21H,12-13H2,(H2,28,29)(H,30,33)(H,31,35)(H,32,34)/t26-;24-;23-;21-/m0000/s1
InChIKeySYQPPBVRGKURIG-NZUSZERQSA-N
MW1981.01 g/mol
LogP13.16
Rot. Bonds30

About N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide

N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 167668344) has the molecular formula C107H89F8N21O10 and a molecular weight of 1981.01 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID167668344
Molecular FormulaC107H89F8N21O10
Molecular Weight1981.01 g/mol
Exact Mass1979.70
IUPAC NameN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1.N#Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)cc1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc(-n4ccnc4)cc3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc[nH]c3=O)ccc12
InChIInChI=1S/C29H24F2N6O2.C27H21F2N5O2.C26H23F2N5O3.C25H21F2N5O3/c30-24-8-2-18(14-25(24)31)15-26(36-28(38)20-3-5-22(6-4-20)37-12-11-33-17-37)29(39)35-16-19-1-7-23-21(13-19)9-10-34-27(23)32;28-22-8-4-17(12-23(22)29)13-24(34-26(35)19-5-1-16(14-30)2-6-19)27(36)33-15-18-3-7-21-20(11-18)9-10-32-25(21)31;1-36-19-11-18(13-30-14-19)25(34)33-23(10-15-3-5-21(27)22(28)9-15)26(35)32-12-16-2-4-20-17(8-16)6-7-31-24(20)29;26-19-6-4-14(11-20(19)27)12-21(32-24(34)18-2-1-8-30-23(18)33)25(35)31-13-15-3-5-17-16(10-15)7-9-29-22(17)28/h1-14,17,26H,15-16H2,(H2,32,34)(H,35,39)(H,36,38);1-12,24H,13,15H2,(H2,31,32)(H,33,36)(H,34,35);2-9,11,13-14,23H,10,12H2,1H3,(H2,29,31)(H,32,35)(H,33,34);1-11,21H,12-13H2,(H2,28,29)(H,30,33)(H,31,35)(H,32,34)/t26-;24-;23-;21-/m0000/s1
InChIKeySYQPPBVRGKURIG-NZUSZERQSA-N
XLogP13.16
TPSA485.03 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.01
LogP ≤ 513.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 56816401
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18112960
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 167575299
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
CID 167618990
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
CID 167582278
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(3-methoxyphenoxy)propanamide
CID 28574947
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide (CID 167668344) is N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide is COc1cncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)c1.N#Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)cc1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc(-n4ccnc4)cc3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc[nH]c3=O)ccc12.
What is the InChIKey of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SYQPPBVRGKURIG-NZUSZERQSA-N. The full InChI is InChI=1S/C29H24F2N6O2.C27H21F2N5O2.C26H23F2N5O3.C25H21F2N5O3/c30-24-8-2-18(14-25(24)31)15-26(36-28(38)20-3-5-22(6-4-20)37-12-11-33-17-37)29(39)35-16-19-1-7-23-21(13-19)9-10-34-27(23)32;28-22-8-4-17(12-23(22)29)13-24(34-26(35)19-5-1-16(14-30)2-6-19)27(36)33-15-18-3-7-21-20(11-18)9-10-32-25(21)31;1-36-19-11-18(13-30-14-19)25(34)33-23(10-15-3-5-21(27)22(28)9-15)26(35)32-12-16-2-4-20-17(8-16)6-7-31-24(20)29;26-19-6-4-14(11-20(19)27)12-21(32-24(34)18-2-1-8-30-23(18)33)25(35)31-13-15-3-5-17-16(10-15)7-9-29-22(17)28/h1-14,17,26H,15-16H2,(H2,32,34)(H,35,39)(H,36,38);1-12,24H,13,15H2,(H2,31,32)(H,33,36)(H,34,35);2-9,11,13-14,23H,10,12H2,1H3,(H2,29,31)(H,32,35)(H,33,34);1-11,21H,12-13H2,(H2,28,29)(H,30,33)(H,31,35)(H,32,34)/t26-;24-;23-;21-/m0000/s1.
What are the key properties of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 1981.01 g/mol, XLogP of 13.16, 30 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-cyanobenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-4-imidazol-1-ylbenzamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-methoxypyridine-3-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167668344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).