N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide

C25H21F2N5O3 — CID 147832332

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide
SMILESCNC(=O)c1cccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c1
InChIInChI=1S/C25H21F2N5O3/c1-29-23(34)17-4-2-3-15(9-17)16-5-6-21-20(10-16)19(7-8-30-21)24(35)31-13-22(33)32-14-25(26,27)11-18(32)12-28/h2-10,18H,11,13-14H2,1H3,(H,29,34)(H,31,35)/t18-/m0/s1
InChIKeyHRIOPKRRWRMUGH-SFHVURJKSA-N
MW477.47 g/mol
LogP2.75
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide (PubChem CID 147832332) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide
PubChem CID147832332
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide
SMILESCNC(=O)c1cccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c1
InChIInChI=1S/C25H21F2N5O3/c1-29-23(34)17-4-2-3-15(9-17)16-5-6-21-20(10-16)19(7-8-30-21)24(35)31-13-22(33)32-14-25(26,27)11-18(32)12-28/h2-10,18H,11,13-14H2,1H3,(H,29,34)(H,31,35)/t18-/m0/s1
InChIKeyHRIOPKRRWRMUGH-SFHVURJKSA-N
XLogP2.75
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(S)-N-(2-(2-Cyanopyrrolidine-1-yl)-2-oxoethyl)-6-fluoroquinoline-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide (CID 147832332) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide is CNC(=O)c1cccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide?
The InChIKey is HRIOPKRRWRMUGH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-29-23(34)17-4-2-3-15(9-17)16-5-6-21-20(10-16)19(7-8-30-21)24(35)31-13-22(33)32-14-25(26,27)11-18(32)12-28/h2-10,18H,11,13-14H2,1H3,(H,29,34)(H,31,35)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[3-(methylcarbamoyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 147832332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).