1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H23F4N3O4S — CID 154606349

IUPAC1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCS(=O)(=O)c1cc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)ccn1
InChIInChI=1S/C24H23F4N3O4S/c1-36(34,35)19-9-14(6-7-30-19)22(33)31-18(21(29)32)10-15-11-23(15,31)20(12-2-3-12)13-4-5-16(17(25)8-13)24(26,27)28/h4-9,12,15,18,20H,2-3,10-11H2,1H3,(H2,29,32)/t15?,18?,20-,23?/m1/s1
InChIKeyQBDOTPSZANUFPS-REYMWLSISA-N
MW525.52 g/mol
LogP3.30
Rot. Bonds6

About 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 154606349) has the molecular formula C24H23F4N3O4S and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID154606349
Molecular FormulaC24H23F4N3O4S
Molecular Weight525.52 g/mol
Exact Mass525.13
IUPAC Name1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCS(=O)(=O)c1cc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)ccn1
InChIInChI=1S/C24H23F4N3O4S/c1-36(34,35)19-9-14(6-7-30-19)22(33)31-18(21(29)32)10-15-11-23(15,31)20(12-2-3-12)13-4-5-16(17(25)8-13)24(26,27)28/h4-9,12,15,18,20H,2-3,10-11H2,1H3,(H2,29,32)/t15?,18?,20-,23?/m1/s1
InChIKeyQBDOTPSZANUFPS-REYMWLSISA-N
XLogP3.30
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 154606349) is 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CS(=O)(=O)c1cc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)ccn1.
What is the InChIKey of 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QBDOTPSZANUFPS-REYMWLSISA-N. The full InChI is InChI=1S/C24H23F4N3O4S/c1-36(34,35)19-9-14(6-7-30-19)22(33)31-18(21(29)32)10-15-11-23(15,31)20(12-2-3-12)13-4-5-16(17(25)8-13)24(26,27)28/h4-9,12,15,18,20H,2-3,10-11H2,1H3,(H2,29,32)/t15?,18?,20-,23?/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 154606349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).