(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H18F7N5O3S — CID 137409546

IUPAC(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-15-1-3-16(4-2-15)40(38,39)36-11-13-5-17(13)20(36)21(37)33-7-12-6-19(32-10-18(12)23(26,27)28)14-8-34-22(35-9-14)24(29,30)31/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,33,37)/t13-,17-,20-/m0/s1
InChIKeyPJCBEVRXJWHKJP-ROOHIHILSA-N
MW589.49 g/mol
LogP4.04
Rot. Bonds6

About (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 137409546) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID137409546
Molecular FormulaC24H18F7N5O3S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-15-1-3-16(4-2-15)40(38,39)36-11-13-5-17(13)20(36)21(37)33-7-12-6-19(32-10-18(12)23(26,27)28)14-8-34-22(35-9-14)24(29,30)31/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,33,37)/t13-,17-,20-/m0/s1
InChIKeyPJCBEVRXJWHKJP-ROOHIHILSA-N
XLogP4.04
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 137409546) is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PJCBEVRXJWHKJP-ROOHIHILSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-15-1-3-16(4-2-15)40(38,39)36-11-13-5-17(13)20(36)21(37)33-7-12-6-19(32-10-18(12)23(26,27)28)14-8-34-22(35-9-14)24(29,30)31/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,33,37)/t13-,17-,20-/m0/s1.
What are the key properties of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 137409546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).