6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide

C21H14F4N4O — CID 90124817

IUPAC6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H14F4N4O/c22-10-13-3-5-14(6-4-13)18(19-17(21(23,24)25)2-1-9-27-19)29-20(30)15-7-8-16(11-26)28-12-15/h1-9,12,18H,10H2,(H,29,30)/t18-/m0/s1
InChIKeyMCSLJFPSLMFAOQ-SFHVURJKSA-N
MW414.36 g/mol
LogP4.36
Rot. Bonds5

About 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide

6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 90124817) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID90124817
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H14F4N4O/c22-10-13-3-5-14(6-4-13)18(19-17(21(23,24)25)2-1-9-27-19)29-20(30)15-7-8-16(11-26)28-12-15/h1-9,12,18H,10H2,(H,29,30)/t18-/m0/s1
InChIKeyMCSLJFPSLMFAOQ-SFHVURJKSA-N
XLogP4.36
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 90124817) is 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)cn1.
What is the InChIKey of 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is MCSLJFPSLMFAOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-10-13-3-5-14(6-4-13)18(19-17(21(23,24)25)2-1-9-27-19)29-20(30)15-7-8-16(11-26)28-12-15/h1-9,12,18H,10H2,(H,29,30)/t18-/m0/s1.
What are the key properties of 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90124817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).