5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C25H22F3N5O2 — CID 118919270

IUPAC5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C#N)nc2)C1
InChIInChI=1S/C25H22F3N5O2/c1-2-16-9-10-33(15-16)23-22(17-3-4-20(12-29)30-13-17)11-18(14-31-23)24(34)32-19-5-7-21(8-6-19)35-25(26,27)28/h3-8,11,13-14,16H,2,9-10,15H2,1H3,(H,32,34)/t16-/m0/s1
InChIKeyNSWVWGRRSANAHY-INIZCTEOSA-N
MW481.48 g/mol
LogP5.40
Rot. Bonds6

About 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919270) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118919270
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C#N)nc2)C1
InChIInChI=1S/C25H22F3N5O2/c1-2-16-9-10-33(15-16)23-22(17-3-4-20(12-29)30-13-17)11-18(14-31-23)24(34)32-19-5-7-21(8-6-19)35-25(26,27)28/h3-8,11,13-14,16H,2,9-10,15H2,1H3,(H,32,34)/t16-/m0/s1
InChIKeyNSWVWGRRSANAHY-INIZCTEOSA-N
XLogP5.40
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919270) is 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C#N)nc2)C1.
What is the InChIKey of 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is NSWVWGRRSANAHY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-2-16-9-10-33(15-16)23-22(17-3-4-20(12-29)30-13-17)11-18(14-31-23)24(34)32-19-5-7-21(8-6-19)35-25(26,27)28/h3-8,11,13-14,16H,2,9-10,15H2,1H3,(H,32,34)/t16-/m0/s1.
What are the key properties of 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).