N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C100H92F11N21O8 — CID 167616788

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCCCn1ncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)c1C.Cn1cncc1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3(C(F)(F)F)CC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccncn3)ccc12
InChIInChI=1S/C28H29F2N5O2.C24H21F5N4O2.C24H22F2N6O2.C24H20F2N6O2/c1-3-12-35-17(2)22(16-33-35)28(37)34-25(15-19-5-8-23(29)24(30)14-19)26(36)9-6-18-4-7-21-20(13-18)10-11-32-27(21)31;25-17-4-2-13(10-18(17)26)11-19(33-22(35)23(6-7-23)24(27,28)29)21(34)32-12-14-1-3-16-15(9-14)5-8-31-20(16)30;1-32-13-28-12-21(32)24(34)31-20(10-14-3-5-18(25)19(26)9-14)23(33)30-11-15-2-4-17-16(8-15)6-7-29-22(17)27;25-18-4-2-14(10-19(18)26)11-21(32-24(34)20-6-7-28-13-31-20)23(33)30-12-15-1-3-17-16(9-15)5-8-29-22(17)27/h4-5,7-8,10-11,13-14,16,25H,3,6,9,12,15H2,1-2H3,(H2,31,32)(H,34,37);1-5,8-10,19H,6-7,11-12H2,(H2,30,31)(H,32,34)(H,33,35);2-9,12-13,20H,10-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34);1-10,13,21H,11-12H2,(H2,27,29)(H,30,33)(H,32,34)/t25-;19-;20-;21-/m0000/s1
InChIKeyLVYKXPGCAJUTCN-POPIIHMESA-N
MW1924.95 g/mol
LogP13.36
Rot. Bonds31

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 167616788) has the molecular formula C100H92F11N21O8 and a molecular weight of 1924.95 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID167616788
Molecular FormulaC100H92F11N21O8
Molecular Weight1924.95 g/mol
Exact Mass1923.73
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCCCn1ncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)c1C.Cn1cncc1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3(C(F)(F)F)CC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccncn3)ccc12
InChIInChI=1S/C28H29F2N5O2.C24H21F5N4O2.C24H22F2N6O2.C24H20F2N6O2/c1-3-12-35-17(2)22(16-33-35)28(37)34-25(15-19-5-8-23(29)24(30)14-19)26(36)9-6-18-4-7-21-20(13-18)10-11-32-27(21)31;25-17-4-2-13(10-18(17)26)11-19(33-22(35)23(6-7-23)24(27,28)29)21(34)32-12-14-1-3-16-15(9-14)5-8-31-20(16)30;1-32-13-28-12-21(32)24(34)31-20(10-14-3-5-18(25)19(26)9-14)23(33)30-11-15-2-4-17-16(8-15)6-7-29-22(17)27;25-18-4-2-14(10-19(18)26)11-21(32-24(34)20-6-7-28-13-31-20)23(33)30-12-15-1-3-17-16(9-15)5-8-29-22(17)27/h4-5,7-8,10-11,13-14,16,25H,3,6,9,12,15H2,1-2H3,(H2,31,32)(H,34,37);1-5,8-10,19H,6-7,11-12H2,(H2,30,31)(H,32,34)(H,33,35);2-9,12-13,20H,10-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34);1-10,13,21H,11-12H2,(H2,27,29)(H,30,33)(H,32,34)/t25-;19-;20-;21-/m0000/s1
InChIKeyLVYKXPGCAJUTCN-POPIIHMESA-N
XLogP13.36
TPSA437.83 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.95
LogP ≤ 513.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Analyze N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 167616788) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CCCn1ncc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)c1C.Cn1cncc1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)C3(C(F)(F)F)CC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccncn3)ccc12.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is LVYKXPGCAJUTCN-POPIIHMESA-N. The full InChI is InChI=1S/C28H29F2N5O2.C24H21F5N4O2.C24H22F2N6O2.C24H20F2N6O2/c1-3-12-35-17(2)22(16-33-35)28(37)34-25(15-19-5-8-23(29)24(30)14-19)26(36)9-6-18-4-7-21-20(13-18)10-11-32-27(21)31;25-17-4-2-13(10-18(17)26)11-19(33-22(35)23(6-7-23)24(27,28)29)21(34)32-12-14-1-3-16-15(9-14)5-8-31-20(16)30;1-32-13-28-12-21(32)24(34)31-20(10-14-3-5-18(25)19(26)9-14)23(33)30-11-15-2-4-17-16(8-15)6-7-29-22(17)27;25-18-4-2-14(10-19(18)26)11-21(32-24(34)20-6-7-28-13-31-20)23(33)30-12-15-1-3-17-16(9-15)5-8-29-22(17)27/h4-5,7-8,10-11,13-14,16,25H,3,6,9,12,15H2,1-2H3,(H2,31,32)(H,34,37);1-5,8-10,19H,6-7,11-12H2,(H2,30,31)(H,32,34)(H,33,35);2-9,12-13,20H,10-11H2,1H3,(H2,27,29)(H,30,33)(H,31,34);1-10,13,21H,11-12H2,(H2,27,29)(H,30,33)(H,32,34)/t25-;19-;20-;21-/m0000/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 1924.95 g/mol, XLogP of 13.36, 31 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]pyrimidine-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167616788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).