3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

C24H19ClF4N4O3S — CID 147202777

IUPAC3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF4N4O3S/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18/h2-5,9-12,14,17,22H,1,6-8H2/t14?,17?,22-/m0/s1
InChIKeyCDQSLJZRZRZAJT-ANVANCSPSA-N
MW554.95 g/mol
LogP4.70
Rot. Bonds7

About 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (PubChem CID 147202777) has the molecular formula C24H19ClF4N4O3S and a molecular weight of 554.95 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
PubChem CID147202777
Molecular FormulaC24H19ClF4N4O3S
Molecular Weight554.95 g/mol
Exact Mass554.08
IUPAC Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF4N4O3S/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18/h2-5,9-12,14,17,22H,1,6-8H2/t14?,17?,22-/m0/s1
InChIKeyCDQSLJZRZRZAJT-ANVANCSPSA-N
XLogP4.70
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one with MolForge

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Related Compounds

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489392
(2S,4R,5S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122490118
(2S,4R)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008476
US11236046, Example 184
CID 118019694
US11236046, Example 192
CID 118019702
US10597383, Example 5
CID 134191821
US10597383, Example 6
CID 134191822
US10597383, Example 4
CID 134191828
US10597383, Example 23
CID 134191854
US10597383, Example 8
CID 134191855
US10597383, Example 12
CID 134191856
US10597383, Example 11
CID 134191858

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (CID 147202777) is 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.
What is the SMILES notation for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
The InChIKey is CDQSLJZRZRZAJT-ANVANCSPSA-N. The full InChI is InChI=1S/C24H19ClF4N4O3S/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18/h2-5,9-12,14,17,22H,1,6-8H2/t14?,17?,22-/m0/s1.
What are the key properties of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?
3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one has a molecular weight of 554.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is sourced from PubChem (CID 147202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).