(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C24H18F4N6O3S — CID 134191855

IUPAC(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESN#Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F4N6O3S/c25-17-1-3-19(4-2-17)38(36,37)34-18-5-13(6-18)21(34)22(35)31-9-14-7-20(30-10-15(14)8-29)16-11-32-23(33-12-16)24(26,27)28/h1-4,7,10-13,18,21H,5-6,9H2,(H,31,35)/t13?,18?,21-/m0/s1
InChIKeyUHAWQAQXPICECA-RMQAYUOVSA-N
MW546.51 g/mol
LogP3.04
Rot. Bonds6

About (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191855) has the molecular formula C24H18F4N6O3S and a molecular weight of 546.51 g/mol. Its IUPAC name is (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134191855
Molecular FormulaC24H18F4N6O3S
Molecular Weight546.51 g/mol
Exact Mass546.11
IUPAC Name(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESN#Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F4N6O3S/c25-17-1-3-19(4-2-17)38(36,37)34-18-5-13(6-18)21(34)22(35)31-9-14-7-20(30-10-15(14)8-29)16-11-32-23(33-12-16)24(26,27)28/h1-4,7,10-13,18,21H,5-6,9H2,(H,31,35)/t13?,18?,21-/m0/s1
InChIKeyUHAWQAQXPICECA-RMQAYUOVSA-N
XLogP3.04
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191855) is (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is N#Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is UHAWQAQXPICECA-RMQAYUOVSA-N. The full InChI is InChI=1S/C24H18F4N6O3S/c25-17-1-3-19(4-2-17)38(36,37)34-18-5-13(6-18)21(34)22(35)31-9-14-7-20(30-10-15(14)8-29)16-11-32-23(33-12-16)24(26,27)28/h1-4,7,10-13,18,21H,5-6,9H2,(H,31,35)/t13?,18?,21-/m0/s1.
What are the key properties of (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).