(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

C23H19F4N5O3S — CID 134191828

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O3S/c24-16-1-3-18(4-2-16)36(34,35)32-17-8-14(9-17)20(32)21(33)29-10-13-5-6-28-19(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-7,11-12,14,17,20H,8-10H2,(H,29,33)/t14?,17?,20-/m0/s1
InChIKeyHVPWHQAWXBSYFH-GAGFWEIESA-N
MW521.50 g/mol
LogP3.16
Rot. Bonds6

About (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191828) has the molecular formula C23H19F4N5O3S and a molecular weight of 521.50 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134191828
Molecular FormulaC23H19F4N5O3S
Molecular Weight521.50 g/mol
Exact Mass521.11
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O3S/c24-16-1-3-18(4-2-16)36(34,35)32-17-8-14(9-17)20(32)21(33)29-10-13-5-6-28-19(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-7,11-12,14,17,20H,8-10H2,(H,29,33)/t14?,17?,20-/m0/s1
InChIKeyHVPWHQAWXBSYFH-GAGFWEIESA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191828) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is HVPWHQAWXBSYFH-GAGFWEIESA-N. The full InChI is InChI=1S/C23H19F4N5O3S/c24-16-1-3-18(4-2-16)36(34,35)32-17-8-14(9-17)20(32)21(33)29-10-13-5-6-28-19(7-13)15-11-30-22(31-12-15)23(25,26)27/h1-7,11-12,14,17,20H,8-10H2,(H,29,33)/t14?,17?,20-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).