(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H34ClF3N6O4 — CID 147587329

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C32H34ClF3N6O4/c1-17-10-20(38-30(46)40-9-5-8-32(35,36)16-40)11-21-27(18(2)43)39-41(28(17)21)15-25(44)42-23(12-31(3)13-24(31)42)29(45)37-14-19-6-4-7-22(33)26(19)34/h4,6-7,10-11,23-24H,5,8-9,12-16H2,1-3H3,(H,37,45)(H,38,46)/t23-,24+,31-/m0/s1
InChIKeyFXPHGTBZSYTRCH-JLELKNTQSA-N
MW659.11 g/mol
LogP5.30
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 147587329) has the molecular formula C32H34ClF3N6O4 and a molecular weight of 659.11 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID147587329
Molecular FormulaC32H34ClF3N6O4
Molecular Weight659.11 g/mol
Exact Mass658.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C32H34ClF3N6O4/c1-17-10-20(38-30(46)40-9-5-8-32(35,36)16-40)11-21-27(18(2)43)39-41(28(17)21)15-25(44)42-23(12-31(3)13-24(31)42)29(45)37-14-19-6-4-7-22(33)26(19)34/h4,6-7,10-11,23-24H,5,8-9,12-16H2,1-3H3,(H,37,45)(H,38,46)/t23-,24+,31-/m0/s1
InChIKeyFXPHGTBZSYTRCH-JLELKNTQSA-N
XLogP5.30
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.11
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 147587329) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FXPHGTBZSYTRCH-JLELKNTQSA-N. The full InChI is InChI=1S/C32H34ClF3N6O4/c1-17-10-20(38-30(46)40-9-5-8-32(35,36)16-40)11-21-27(18(2)43)39-41(28(17)21)15-25(44)42-23(12-31(3)13-24(31)42)29(45)37-14-19-6-4-7-22(33)26(19)34/h4,6-7,10-11,23-24H,5,8-9,12-16H2,1-3H3,(H,37,45)(H,38,46)/t23-,24+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 659.11 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 147587329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).