1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C25H21F4N3O3S — CID 147956328

IUPAC1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O3S/c26-16-2-5-18(6-3-16)36(34,35)24-19-9-15(19)10-20(24)22(33)7-4-17-11-21(32-13-31-17)14-1-8-23(30-12-14)25(27,28)29/h1-3,5-6,8,11-13,15,19-20,24H,4,7,9-10H2/t15-,19-,20+,24?/m1/s1
InChIKeyIOPHPLYZAIHKQJ-PWZQAIRCSA-N
MW519.52 g/mol
LogP4.70
Rot. Bonds7

About 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147956328) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID147956328
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O3S/c26-16-2-5-18(6-3-16)36(34,35)24-19-9-15(19)10-20(24)22(33)7-4-17-11-21(32-13-31-17)14-1-8-23(30-12-14)25(27,28)29/h1-3,5-6,8,11-13,15,19-20,24H,4,7,9-10H2/t15-,19-,20+,24?/m1/s1
InChIKeyIOPHPLYZAIHKQJ-PWZQAIRCSA-N
XLogP4.70
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 147956328) is 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is IOPHPLYZAIHKQJ-PWZQAIRCSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c26-16-2-5-18(6-3-16)36(34,35)24-19-9-15(19)10-20(24)22(33)7-4-17-11-21(32-13-31-17)14-1-8-23(30-12-14)25(27,28)29/h1-3,5-6,8,11-13,15,19-20,24H,4,7,9-10H2/t15-,19-,20+,24?/m1/s1.
What are the key properties of 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 519.52 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 1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-3-bicyclo[3.1.0]hexanyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).