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

C23H20F3N7OS — CID 142285252

IUPAC(2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-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)N1Sc1ccc(C#N)cn1
InChIInChI=1S/C23H20F3N7OS/c1-14-2-4-19(33(14)35-20-5-3-16(9-27)11-29-20)21(34)30-10-15-6-7-28-18(8-15)17-12-31-22(32-13-17)23(24,25)26/h3,5-8,11-14,19H,2,4,10H2,1H3,(H,30,34)/t14-,19-/m0/s1
InChIKeySDELBOXOPAYKSG-LIRRHRJNSA-N
MW499.52 g/mol
LogP4.00
Rot. Bonds6

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

(2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142285252) has the molecular formula C23H20F3N7OS and a molecular weight of 499.52 g/mol. Its IUPAC name is (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142285252
Molecular FormulaC23H20F3N7OS
Molecular Weight499.52 g/mol
Exact Mass499.14
IUPAC Name(2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-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)N1Sc1ccc(C#N)cn1
InChIInChI=1S/C23H20F3N7OS/c1-14-2-4-19(33(14)35-20-5-3-16(9-27)11-29-20)21(34)30-10-15-6-7-28-18(8-15)17-12-31-22(32-13-17)23(24,25)26/h3,5-8,11-14,19H,2,4,10H2,1H3,(H,30,34)/t14-,19-/m0/s1
InChIKeySDELBOXOPAYKSG-LIRRHRJNSA-N
XLogP4.00
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-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-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 142285252) is (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-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-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-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)N1Sc1ccc(C#N)cn1.
What is the InChIKey of (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SDELBOXOPAYKSG-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H20F3N7OS/c1-14-2-4-19(33(14)35-20-5-3-16(9-27)11-29-20)21(34)30-10-15-6-7-28-18(8-15)17-12-31-22(32-13-17)23(24,25)26/h3,5-8,11-14,19H,2,4,10H2,1H3,(H,30,34)/t14-,19-/m0/s1.
What are the key properties of (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(5-cyano-2-pyridinyl)sulfanyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142285252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).