5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide

C27H21F3N6O2 — CID 56597376

IUPAC5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2ccc(N3CCCC3=O)nc2)cn1
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)23-12-18(9-10-31-23)21-6-3-17(13-32-21)14-35-26(38)22-7-4-19(15-33-22)20-5-8-24(34-16-20)36-11-1-2-25(36)37/h3-10,12-13,15-16H,1-2,11,14H2,(H,35,38)
InChIKeyNKLUZMCCDZAJMR-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.68
Rot. Bonds6

About 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide

5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 56597376) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID56597376
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2ccc(N3CCCC3=O)nc2)cn1
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)23-12-18(9-10-31-23)21-6-3-17(13-32-21)14-35-26(38)22-7-4-19(15-33-22)20-5-8-24(34-16-20)36-11-1-2-25(36)37/h3-10,12-13,15-16H,1-2,11,14H2,(H,35,38)
InChIKeyNKLUZMCCDZAJMR-UHFFFAOYSA-N
XLogP4.68
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (CID 56597376) is 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide is O=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2ccc(N3CCCC3=O)nc2)cn1.
What is the InChIKey of 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is NKLUZMCCDZAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c28-27(29,30)23-12-18(9-10-31-23)21-6-3-17(13-32-21)14-35-26(38)22-7-4-19(15-33-22)20-5-8-24(34-16-20)36-11-1-2-25(36)37/h3-10,12-13,15-16H,1-2,11,14H2,(H,35,38).
What are the key properties of 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 56597376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).