(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H28ClFN6O3 — CID 134222530

IUPAC(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H28ClFN6O3/c1-18(43)33-25-12-20(22-15-37-19(2)38-16-22)10-11-28(25)41(40-33)17-31(44)42-29-13-21(29)14-30(42)34(45)39-27-9-5-7-24(32(27)36)23-6-3-4-8-26(23)35/h3-12,15-16,21,29-30H,13-14,17H2,1-2H3,(H,39,45)/t21-,29?,30+/m1/s1
InChIKeyOYAAIULROIAODN-SKSZBTGDSA-N
MW623.09 g/mol
LogP6.09
Rot. Bonds7

About (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 134222530) has the molecular formula C34H28ClFN6O3 and a molecular weight of 623.09 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID134222530
Molecular FormulaC34H28ClFN6O3
Molecular Weight623.09 g/mol
Exact Mass622.19
IUPAC Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H28ClFN6O3/c1-18(43)33-25-12-20(22-15-37-19(2)38-16-22)10-11-28(25)41(40-33)17-31(44)42-29-13-21(29)14-30(42)34(45)39-27-9-5-7-24(32(27)36)23-6-3-4-8-26(23)35/h3-12,15-16,21,29-30H,13-14,17H2,1-2H3,(H,39,45)/t21-,29?,30+/m1/s1
InChIKeyOYAAIULROIAODN-SKSZBTGDSA-N
XLogP6.09
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.09
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 134222530) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OYAAIULROIAODN-SKSZBTGDSA-N. The full InChI is InChI=1S/C34H28ClFN6O3/c1-18(43)33-25-12-20(22-15-37-19(2)38-16-22)10-11-28(25)41(40-33)17-31(44)42-29-13-21(29)14-30(42)34(45)39-27-9-5-7-24(32(27)36)23-6-3-4-8-26(23)35/h3-12,15-16,21,29-30H,13-14,17H2,1-2H3,(H,39,45)/t21-,29?,30+/m1/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 623.09 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 134222530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).