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

C24H18F7N5O3S — CID 134191861

IUPAC(3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H18F7N5O3S/c25-17-2-1-15(6-18(17)26)40(38,39)36-14-3-11(4-14)20(36)22(37)33-7-12-5-19(32-10-16(12)21(27)28)13-8-34-23(35-9-13)24(29,30)31/h1-2,5-6,8-11,14,20-21H,3-4,7H2,(H,33,37)/t11?,14?,20-/m0/s1
InChIKeyXBQMHSMYPIFZEA-DORAOKQJSA-N
MW589.49 g/mol
LogP4.24
Rot. Bonds7

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

(3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191861) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134191861
Molecular FormulaC24H18F7N5O3S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name(3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H18F7N5O3S/c25-17-2-1-15(6-18(17)26)40(38,39)36-14-3-11(4-14)20(36)22(37)33-7-12-5-19(32-10-16(12)21(27)28)13-8-34-23(35-9-13)24(29,30)31/h1-2,5-6,8-11,14,20-21H,3-4,7H2,(H,33,37)/t11?,14?,20-/m0/s1
InChIKeyXBQMHSMYPIFZEA-DORAOKQJSA-N
XLogP4.24
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)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-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191861) is (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is XBQMHSMYPIFZEA-DORAOKQJSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-17-2-1-15(6-18(17)26)40(38,39)36-14-3-11(4-14)20(36)22(37)33-7-12-5-19(32-10-16(12)21(27)28)13-8-34-23(35-9-13)24(29,30)31/h1-2,5-6,8-11,14,20-21H,3-4,7H2,(H,33,37)/t11?,14?,20-/m0/s1.
What are the key properties of (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).