1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C27H22F2N6O3 — CID 71009339

IUPAC1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ncccc3F)c2F)c2ccccc12
InChIInChI=1S/C27H22F2N6O3/c28-17-7-4-10-31-24(17)16-6-3-8-18(23(16)29)32-27(38)21-12-14-11-20(14)35(21)22(36)13-34-19-9-2-1-5-15(19)25(33-34)26(30)37/h1-10,14,20-21H,11-13H2,(H2,30,37)(H,32,38)/t14-,20-,21+/m1/s1
InChIKeyRVNTXZWUFYCZEH-IFZYUDKTSA-N
MW516.51 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 71009339) has the molecular formula C27H22F2N6O3 and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID71009339
Molecular FormulaC27H22F2N6O3
Molecular Weight516.51 g/mol
Exact Mass516.17
IUPAC Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ncccc3F)c2F)c2ccccc12
InChIInChI=1S/C27H22F2N6O3/c28-17-7-4-10-31-24(17)16-6-3-8-18(23(16)29)32-27(38)21-12-14-11-20(14)35(21)22(36)13-34-19-9-2-1-5-15(19)25(33-34)26(30)37/h1-10,14,20-21H,11-13H2,(H2,30,37)(H,32,38)/t14-,20-,21+/m1/s1
InChIKeyRVNTXZWUFYCZEH-IFZYUDKTSA-N
XLogP3.10
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 71009339) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ncccc3F)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is RVNTXZWUFYCZEH-IFZYUDKTSA-N. The full InChI is InChI=1S/C27H22F2N6O3/c28-17-7-4-10-31-24(17)16-6-3-8-18(23(16)29)32-27(38)21-12-14-11-20(14)35(21)22(36)13-34-19-9-2-1-5-15(19)25(33-34)26(30)37/h1-10,14,20-21H,11-13H2,(H2,30,37)(H,32,38)/t14-,20-,21+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 516.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 71009339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).