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

C35H30ClFN6O3 — CID 142420511

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H30ClFN6O3/c1-19(44)33-25-13-21(22-16-38-20(2)39-17-22)11-12-28(25)42(41-33)18-31(45)43-29(14-35(3)15-30(35)43)34(46)40-27-10-6-8-24(32(27)37)23-7-4-5-9-26(23)36/h4-13,16-17,29-30H,14-15,18H2,1-3H3,(H,40,46)/t29-,30+,35-/m0/s1
InChIKeyQTSHMQKMEPBAIX-KQDQWFAOSA-N
MW637.12 g/mol
LogP6.48
Rot. Bonds7

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420511) has the molecular formula C35H30ClFN6O3 and a molecular weight of 637.12 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420511
Molecular FormulaC35H30ClFN6O3
Molecular Weight637.12 g/mol
Exact Mass636.21
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H30ClFN6O3/c1-19(44)33-25-13-21(22-16-38-20(2)39-17-22)11-12-28(25)42(41-33)18-31(45)43-29(14-35(3)15-30(35)43)34(46)40-27-10-6-8-24(32(27)37)23-7-4-5-9-26(23)36/h4-13,16-17,29-30H,14-15,18H2,1-3H3,(H,40,46)/t29-,30+,35-/m0/s1
InChIKeyQTSHMQKMEPBAIX-KQDQWFAOSA-N
XLogP6.48
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.12
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420511) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QTSHMQKMEPBAIX-KQDQWFAOSA-N. The full InChI is InChI=1S/C35H30ClFN6O3/c1-19(44)33-25-13-21(22-16-38-20(2)39-17-22)11-12-28(25)42(41-33)18-31(45)43-29(14-35(3)15-30(35)43)34(46)40-27-10-6-8-24(32(27)37)23-7-4-5-9-26(23)36/h4-13,16-17,29-30H,14-15,18H2,1-3H3,(H,40,46)/t29-,30+,35-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 637.12 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).