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

C23H19F4N5O3S — CID 118019958

IUPAC(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O3S/c24-16-1-3-17(4-2-16)36(34,35)32-12-14-8-18(14)20(32)21(33)29-9-13-5-6-28-19(7-13)15-10-30-22(31-11-15)23(25,26)27/h1-7,10-11,14,18,20H,8-9,12H2,(H,29,33)/t14-,18-,20-/m0/s1
InChIKeyMHCWTBFSBKNAMQ-DCPHZVHLSA-N
MW521.50 g/mol
LogP3.02
Rot. Bonds6

About (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 118019958) has the molecular formula C23H19F4N5O3S and a molecular weight of 521.50 g/mol. Its IUPAC name is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID118019958
Molecular FormulaC23H19F4N5O3S
Molecular Weight521.50 g/mol
Exact Mass521.11
IUPAC Name(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O3S/c24-16-1-3-17(4-2-16)36(34,35)32-12-14-8-18(14)20(32)21(33)29-9-13-5-6-28-19(7-13)15-10-30-22(31-11-15)23(25,26)27/h1-7,10-11,14,18,20H,8-9,12H2,(H,29,33)/t14-,18-,20-/m0/s1
InChIKeyMHCWTBFSBKNAMQ-DCPHZVHLSA-N
XLogP3.02
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 118019958) is (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[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-[[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MHCWTBFSBKNAMQ-DCPHZVHLSA-N. The full InChI is InChI=1S/C23H19F4N5O3S/c24-16-1-3-17(4-2-16)36(34,35)32-12-14-8-18(14)20(32)21(33)29-9-13-5-6-28-19(7-13)15-10-30-22(31-11-15)23(25,26)27/h1-7,10-11,14,18,20H,8-9,12H2,(H,29,33)/t14-,18-,20-/m0/s1.
What are the key properties of (1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 3.02, 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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 118019958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).