N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide

C18H17F2N5O2 — CID 156826823

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
SMILESCNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyKKVNNMWAUSJGKW-NSHDSACASA-N
MW373.36 g/mol
LogP1.77
Rot. Bonds4

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide (PubChem CID 156826823) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
PubChem CID156826823
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
SMILESCNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyKKVNNMWAUSJGKW-NSHDSACASA-N
XLogP1.77
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide
CID 171621355
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide
CID 168724003
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171065011
N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide
CID 171469949
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 166932049
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
[3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate
CID 177133704
(2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 166932072
(2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoate
CID 174296231
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide (CID 156826823) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide is CNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
The InChIKey is KKVNNMWAUSJGKW-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide has a molecular weight of 373.36 g/mol, XLogP of 1.77, 4 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]-8-(methylamino)quinoline-4-carboxamide is sourced from PubChem (CID 156826823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).