1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide

C32H25ClFN7O3 — CID 126670544

IUPAC1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C32H25ClFN7O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44)/t18-,26?,27+/m1/s1
InChIKeyLNSXCQAIRPBMBA-IGGLETQBSA-N
MW610.05 g/mol
LogP4.68
Rot. Bonds7

About 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide

1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (PubChem CID 126670544) has the molecular formula C32H25ClFN7O3 and a molecular weight of 610.05 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
PubChem CID126670544
Molecular FormulaC32H25ClFN7O3
Molecular Weight610.05 g/mol
Exact Mass609.17
IUPAC Name1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C32H25ClFN7O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44)/t18-,26?,27+/m1/s1
InChIKeyLNSXCQAIRPBMBA-IGGLETQBSA-N
XLogP4.68
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.05
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (CID 126670544) is 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?
The InChIKey is LNSXCQAIRPBMBA-IGGLETQBSA-N. The full InChI is InChI=1S/C32H25ClFN7O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)34)38-32(44)27-12-18-11-26(18)41(27)28(42)15-40-25-9-8-17(19-13-36-16-37-14-19)10-22(25)30(39-40)31(35)43/h1-10,13-14,16,18,26-27H,11-12,15H2,(H2,35,43)(H,38,44)/t18-,26?,27+/m1/s1.
What are the key properties of 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?
1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide has a molecular weight of 610.05 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide is sourced from PubChem (CID 126670544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).