N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide

C110H97F11N20O9 — CID 167575752

IUPACN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide
SMILESCC(C)c1cc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)nc2ncnn12.Cc1nc(C(F)(F)F)ccc1C(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc(=O)[nH]c3)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3=CCN=C3C3CC3)ccc12
InChIInChI=1S/C29H27F2N7O2.C28H23F5N4O2.C27H25F2N5O2.C26H22F2N4O3/c1-16(2)25-13-24(37-29-35-15-36-38(25)29)26(39)12-20(9-17-4-6-22(30)23(31)11-17)28(40)34-14-18-3-5-21-19(10-18)7-8-33-27(21)32;1-15-20(5-7-25(37-15)28(31,32)33)24(38)13-19(10-16-3-6-22(29)23(30)12-16)27(39)36-14-17-2-4-21-18(11-17)8-9-35-26(21)34;28-21-6-2-15(12-22(21)29)13-23(34-26(35)20-8-10-31-24(20)17-3-4-17)27(36)33-14-16-1-5-19-18(11-16)7-9-32-25(19)30;27-21-5-2-15(11-22(21)28)9-19(12-23(33)18-3-6-24(34)31-14-18)26(35)32-13-16-1-4-20-17(10-16)7-8-30-25(20)29/h3-8,10-11,13,15-16,20H,9,12,14H2,1-2H3,(H2,32,33)(H,34,40);2-9,11-12,19H,10,13-14H2,1H3,(H2,34,35)(H,36,39);1-2,5-9,11-12,17,23H,3-4,10,13-14H2,(H2,30,32)(H,33,36)(H,34,35);1-8,10-11,14,19H,9,12-13H2,(H2,29,30)(H,31,34)(H,32,35)/t20-;19-;23-;19-/m1101/s1
InChIKeyGMUXCSIXXNGLKT-HMTMVXGBSA-N
MW2052.09 g/mol
LogP16.73
Rot. Bonds33

About N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide

N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide (PubChem CID 167575752) has the molecular formula C110H97F11N20O9 and a molecular weight of 2052.09 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide
PubChem CID167575752
Molecular FormulaC110H97F11N20O9
Molecular Weight2052.09 g/mol
Exact Mass2050.76
IUPAC NameN-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide
SMILESCC(C)c1cc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)nc2ncnn12.Cc1nc(C(F)(F)F)ccc1C(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc(=O)[nH]c3)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3=CCN=C3C3CC3)ccc12
InChIInChI=1S/C29H27F2N7O2.C28H23F5N4O2.C27H25F2N5O2.C26H22F2N4O3/c1-16(2)25-13-24(37-29-35-15-36-38(25)29)26(39)12-20(9-17-4-6-22(30)23(31)11-17)28(40)34-14-18-3-5-21-19(10-18)7-8-33-27(21)32;1-15-20(5-7-25(37-15)28(31,32)33)24(38)13-19(10-16-3-6-22(29)23(30)12-16)27(39)36-14-17-2-4-21-18(11-17)8-9-35-26(21)34;28-21-6-2-15(12-22(21)29)13-23(34-26(35)20-8-10-31-24(20)17-3-4-17)27(36)33-14-16-1-5-19-18(11-16)7-9-32-25(19)30;27-21-5-2-15(11-22(21)28)9-19(12-23(33)18-3-6-24(34)31-14-18)26(35)32-13-16-1-4-20-17(10-16)7-8-30-25(20)29/h3-8,10-11,13,15-16,20H,9,12,14H2,1-2H3,(H2,32,33)(H,34,40);2-9,11-12,19H,10,13-14H2,1H3,(H2,34,35)(H,36,39);1-2,5-9,11-12,17,23H,3-4,10,13-14H2,(H2,30,32)(H,33,36)(H,34,35);1-8,10-11,14,19H,9,12-13H2,(H2,29,30)(H,31,34)(H,32,35)/t20-;19-;23-;19-/m1101/s1
InChIKeyGMUXCSIXXNGLKT-HMTMVXGBSA-N
XLogP16.73
TPSA453.54 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.09
LogP ≤ 516.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide with MolForge

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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]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide?
The IUPAC name of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide (CID 167575752) is N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide.
What is the SMILES notation for N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide?
The canonical SMILES for N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide is CC(C)c1cc(C(=O)C[C@@H](Cc2ccc(F)c(F)c2)C(=O)NCc2ccc3c(N)nccc3c2)nc2ncnn12.Cc1nc(C(F)(F)F)ccc1C(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@@H](CC(=O)c3ccc(=O)[nH]c3)Cc3ccc(F)c(F)c3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3=CCN=C3C3CC3)ccc12.
What is the InChIKey of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide?
The InChIKey is GMUXCSIXXNGLKT-HMTMVXGBSA-N. The full InChI is InChI=1S/C29H27F2N7O2.C28H23F5N4O2.C27H25F2N5O2.C26H22F2N4O3/c1-16(2)25-13-24(37-29-35-15-36-38(25)29)26(39)12-20(9-17-4-6-22(30)23(31)11-17)28(40)34-14-18-3-5-21-19(10-18)7-8-33-27(21)32;1-15-20(5-7-25(37-15)28(31,32)33)24(38)13-19(10-16-3-6-22(29)23(30)12-16)27(39)36-14-17-2-4-21-18(11-17)8-9-35-26(21)34;28-21-6-2-15(12-22(21)29)13-23(34-26(35)20-8-10-31-24(20)17-3-4-17)27(36)33-14-16-1-5-19-18(11-16)7-9-32-25(19)30;27-21-5-2-15(11-22(21)28)9-19(12-23(33)18-3-6-24(34)31-14-18)26(35)32-13-16-1-4-20-17(10-16)7-8-30-25(20)29/h3-8,10-11,13,15-16,20H,9,12,14H2,1-2H3,(H2,32,33)(H,34,40);2-9,11-12,19H,10,13-14H2,1H3,(H2,34,35)(H,36,39);1-2,5-9,11-12,17,23H,3-4,10,13-14H2,(H2,30,32)(H,33,36)(H,34,35);1-8,10-11,14,19H,9,12-13H2,(H2,29,30)(H,31,34)(H,32,35)/t20-;19-;23-;19-/m1101/s1.
What are the key properties of N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide?
N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide has a molecular weight of 2052.09 g/mol, XLogP of 16.73, 33 rotatable bonds, 10 hydrogen bond donors, and 23 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]-5-cyclopropyl-2H-pyrrole-4-carboxamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxobutanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(6-oxo-1H-pyridin-3-yl)butanamide;(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-4-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)butanamide is sourced from PubChem (CID 167575752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).