N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide

C25H22F2N6O2 — CID 152544010

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide
SMILESCN1C=CN2C=C(c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C=CC12
InChIInChI=1S/C25H22F2N6O2/c1-31-8-9-32-14-17(3-5-22(31)32)16-2-4-21-20(10-16)19(6-7-29-21)24(35)30-13-23(34)33-15-25(26,27)11-18(33)12-28/h2-10,14,18,22H,11,13,15H2,1H3,(H,30,35)
InChIKeyYMCNMWMPKIQQLO-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.68
Rot. Bonds4

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide (PubChem CID 152544010) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide
PubChem CID152544010
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide
SMILESCN1C=CN2C=C(c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C=CC12
InChIInChI=1S/C25H22F2N6O2/c1-31-8-9-32-14-17(3-5-22(31)32)16-2-4-21-20(10-16)19(6-7-29-21)24(35)30-13-23(34)33-15-25(26,27)11-18(33)12-28/h2-10,14,18,22H,11,13,15H2,1H3,(H,30,35)
InChIKeyYMCNMWMPKIQQLO-UHFFFAOYSA-N
XLogP2.68
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide (CID 152544010) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide is CN1C=CN2C=C(c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C=CC12.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide?
The InChIKey is YMCNMWMPKIQQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-31-8-9-32-14-17(3-5-22(31)32)16-2-4-21-20(10-16)19(6-7-29-21)24(35)30-13-23(34)33-15-25(26,27)11-18(33)12-28/h2-10,14,18,22H,11,13,15H2,1H3,(H,30,35).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 152544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).