2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

C25H22F3N5O2 — CID 91668779

IUPAC2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(C#N)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16(31-24(34)18-9-11-30-19(13-18)14-29)17-5-7-20(8-6-17)35-21-10-12-33(15-21)23-4-2-3-22(32-23)25(26,27)28/h2-9,11,13,16,21H,10,12,15H2,1H3,(H,31,34)/t16-,21?/m0/s1
InChIKeyBYOIVEVHQPHPGL-BJQOMGFOSA-N
MW481.48 g/mol
LogP4.52
Rot. Bonds6

About 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (PubChem CID 91668779) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
PubChem CID91668779
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(C#N)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16(31-24(34)18-9-11-30-19(13-18)14-29)17-5-7-20(8-6-17)35-21-10-12-33(15-21)23-4-2-3-22(32-23)25(26,27)28/h2-9,11,13,16,21H,10,12,15H2,1H3,(H,31,34)/t16-,21?/m0/s1
InChIKeyBYOIVEVHQPHPGL-BJQOMGFOSA-N
XLogP4.52
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (CID 91668779) is 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is C[C@H](NC(=O)c1ccnc(C#N)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is BYOIVEVHQPHPGL-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-16(31-24(34)18-9-11-30-19(13-18)14-29)17-5-7-20(8-6-17)35-21-10-12-33(15-21)23-4-2-3-22(32-23)25(26,27)28/h2-9,11,13,16,21H,10,12,15H2,1H3,(H,31,34)/t16-,21?/m0/s1.
What are the key properties of 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 91668779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).