(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C22H20ClF3N6O2S — CID 142285280

IUPAC(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(Cl)cn1
InChIInChI=1S/C22H20ClF3N6O2S/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33)/t13-,18-,35?/m0/s1
InChIKeyFPRGZCNLBVCGDC-DTPLEPBZSA-N
MW524.96 g/mol
LogP3.80
Rot. Bonds6

About (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142285280) has the molecular formula C22H20ClF3N6O2S and a molecular weight of 524.96 g/mol. Its IUPAC name is (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142285280
Molecular FormulaC22H20ClF3N6O2S
Molecular Weight524.96 g/mol
Exact Mass524.10
IUPAC Name(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(Cl)cn1
InChIInChI=1S/C22H20ClF3N6O2S/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33)/t13-,18-,35?/m0/s1
InChIKeyFPRGZCNLBVCGDC-DTPLEPBZSA-N
XLogP3.80
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 142285280) is (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(Cl)cn1.
What is the InChIKey of (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FPRGZCNLBVCGDC-DTPLEPBZSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2S/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33)/t13-,18-,35?/m0/s1.
What are the key properties of (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 524.96 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142285280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).