3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

C24H19ClF4N4O3S — CID 147953186

IUPAC3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF4N4O3S/c25-19-11-30-20(15-9-31-23(32-10-15)24(27,28)29)8-13(19)1-6-21(34)22-18-7-14(18)12-33(22)37(35,36)17-4-2-16(26)3-5-17/h2-5,8-11,14,18,22H,1,6-7,12H2/t14-,18-,22-/m0/s1
InChIKeyIOADVSREBWSEFE-SDYXESRWSA-N
MW554.95 g/mol
LogP4.56
Rot. Bonds7

About 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (PubChem CID 147953186) 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-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
PubChem CID147953186
Molecular FormulaC24H19ClF4N4O3S
Molecular Weight554.95 g/mol
Exact Mass554.08
IUPAC Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF4N4O3S/c25-19-11-30-20(15-9-31-23(32-10-15)24(27,28)29)8-13(19)1-6-21(34)22-18-7-14(18)12-33(22)37(35,36)17-4-2-16(26)3-5-17/h2-5,8-11,14,18,22H,1,6-7,12H2/t14-,18-,22-/m0/s1
InChIKeyIOADVSREBWSEFE-SDYXESRWSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-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 61
CID 118008519
US11236046, Example 184
CID 118019694
US11236046, Example 185
CID 118019695
US11236046, Example 192
CID 118019702
US11236046, Example 123
CID 118019886
US11236046, Example 172
CID 118019958
US10597383, Example 5
CID 134191821
US10597383, Example 11
CID 134191858
US10597383, Example 7
CID 134191859

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (CID 147953186) is 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.
What is the SMILES notation for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The InChIKey is IOADVSREBWSEFE-SDYXESRWSA-N. The full InChI is InChI=1S/C24H19ClF4N4O3S/c25-19-11-30-20(15-9-31-23(32-10-15)24(27,28)29)8-13(19)1-6-21(34)22-18-7-14(18)12-33(22)37(35,36)17-4-2-16(26)3-5-17/h2-5,8-11,14,18,22H,1,6-7,12H2/t14-,18-,22-/m0/s1.
What are the key properties of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one has a molecular weight of 554.95 g/mol, XLogP of 4.56, 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-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is sourced from PubChem (CID 147953186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).