5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

C24H20F3N5O2S — CID 118195322

IUPAC5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1
InChIInChI=1S/C24H20F3N5O2S/c25-24(26,27)35-20-3-1-19(2-4-20)31-23(34)18-8-21(17-7-16(9-28)10-29-11-17)22(30-12-18)32-6-5-15(13-32)14-33/h1-4,7-8,10-12,15,33H,5-6,13-14H2,(H,31,34)/t15-/m0/s1
InChIKeyFEOBSNYUTUKDCJ-HNNXBMFYSA-N
MW499.52 g/mol
LogP4.70
Rot. Bonds6

About 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 118195322) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
PubChem CID118195322
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESN#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1
InChIInChI=1S/C24H20F3N5O2S/c25-24(26,27)35-20-3-1-19(2-4-20)31-23(34)18-8-21(17-7-16(9-28)10-29-11-17)22(30-12-18)32-6-5-15(13-32)14-33/h1-4,7-8,10-12,15,33H,5-6,13-14H2,(H,31,34)/t15-/m0/s1
InChIKeyFEOBSNYUTUKDCJ-HNNXBMFYSA-N
XLogP4.70
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (CID 118195322) is 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is N#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1.
What is the InChIKey of 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The InChIKey is FEOBSNYUTUKDCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c25-24(26,27)35-20-3-1-19(2-4-20)31-23(34)18-8-21(17-7-16(9-28)10-29-11-17)22(30-12-18)32-6-5-15(13-32)14-33/h1-4,7-8,10-12,15,33H,5-6,13-14H2,(H,31,34)/t15-/m0/s1.
What are the key properties of 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).