6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide

C37H30F4N4O3 — CID 67072875

IUPAC6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide
SMILESCC1=C(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CC2=O)c2cc([C@@H](c3cccc(F)c3C(N)=O)C3CC3)cc(F)c2CN1c1cccnc1
InChIInChI=1S/C37H30F4N4O3/c1-18-32(37(48)44-35(27-15-31(27)46)21-10-22(38)14-23(39)11-21)26-12-20(13-30(41)28(26)17-45(18)24-4-3-9-43-16-24)33(19-7-8-19)25-5-2-6-29(40)34(25)36(42)47/h2-6,9-14,16,19,27,33,35H,7-8,15,17H2,1H3,(H2,42,47)(H,44,48)/t27?,33-,35+/m0/s1
InChIKeyWSHYLNCROSIBRX-FXJDFBSNSA-N
MW654.66 g/mol
LogP6.48
Rot. Bonds9

About 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide

6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide (PubChem CID 67072875) has the molecular formula C37H30F4N4O3 and a molecular weight of 654.66 g/mol. Its IUPAC name is 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide
PubChem CID67072875
Molecular FormulaC37H30F4N4O3
Molecular Weight654.66 g/mol
Exact Mass654.23
IUPAC Name6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide
SMILESCC1=C(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CC2=O)c2cc([C@@H](c3cccc(F)c3C(N)=O)C3CC3)cc(F)c2CN1c1cccnc1
InChIInChI=1S/C37H30F4N4O3/c1-18-32(37(48)44-35(27-15-31(27)46)21-10-22(38)14-23(39)11-21)26-12-20(13-30(41)28(26)17-45(18)24-4-3-9-43-16-24)33(19-7-8-19)25-5-2-6-29(40)34(25)36(42)47/h2-6,9-14,16,19,27,33,35H,7-8,15,17H2,1H3,(H2,42,47)(H,44,48)/t27?,33-,35+/m0/s1
InChIKeyWSHYLNCROSIBRX-FXJDFBSNSA-N
XLogP6.48
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide (CID 67072875) is 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide is CC1=C(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CC2=O)c2cc([C@@H](c3cccc(F)c3C(N)=O)C3CC3)cc(F)c2CN1c1cccnc1.
What is the InChIKey of 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide?
The InChIKey is WSHYLNCROSIBRX-FXJDFBSNSA-N. The full InChI is InChI=1S/C37H30F4N4O3/c1-18-32(37(48)44-35(27-15-31(27)46)21-10-22(38)14-23(39)11-21)26-12-20(13-30(41)28(26)17-45(18)24-4-3-9-43-16-24)33(19-7-8-19)25-5-2-6-29(40)34(25)36(42)47/h2-6,9-14,16,19,27,33,35H,7-8,15,17H2,1H3,(H2,42,47)(H,44,48)/t27?,33-,35+/m0/s1.
What are the key properties of 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide?
6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide has a molecular weight of 654.66 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(2-carbamoyl-3-fluorophenyl)-cyclopropylmethyl]-N-[(S)-(3,5-difluorophenyl)-(2-oxocyclopropyl)methyl]-8-fluoro-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 67072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).