(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C22H18ClF4N5O3S — CID 118020120

IUPAC(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N5O3S/c23-18-12-28-15(8-17(18)13-9-30-21(31-10-13)22(25,26)27)11-29-20(33)19-2-1-7-32(19)36(34,35)16-5-3-14(24)4-6-16/h3-6,8-10,12,19H,1-2,7,11H2,(H,29,33)/t19-/m0/s1
InChIKeyDZFOUFWYARVPRM-IBGZPJMESA-N
MW543.93 g/mol
LogP3.82
Rot. Bonds6

About (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118020120) has the molecular formula C22H18ClF4N5O3S and a molecular weight of 543.93 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118020120
Molecular FormulaC22H18ClF4N5O3S
Molecular Weight543.93 g/mol
Exact Mass543.08
IUPAC Name(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N5O3S/c23-18-12-28-15(8-17(18)13-9-30-21(31-10-13)22(25,26)27)11-29-20(33)19-2-1-7-32(19)36(34,35)16-5-3-14(24)4-6-16/h3-6,8-10,12,19H,1-2,7,11H2,(H,29,33)/t19-/m0/s1
InChIKeyDZFOUFWYARVPRM-IBGZPJMESA-N
XLogP3.82
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118020120) is (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DZFOUFWYARVPRM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClF4N5O3S/c23-18-12-28-15(8-17(18)13-9-30-21(31-10-13)22(25,26)27)11-29-20(33)19-2-1-7-32(19)36(34,35)16-5-3-14(24)4-6-16/h3-6,8-10,12,19H,1-2,7,11H2,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 543.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118020120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).