N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide

C25H27F2N5O4 — CID 168724003

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide
SMILESCC(C)(C)C(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C25H27F2N5O4/c1-24(2,3)19(33)7-8-20(34)31-18-6-4-5-16-17(9-10-29-22(16)18)23(36)30-13-21(35)32-14-25(26,27)11-15(32)12-28/h4-6,9-10,15H,7-8,11,13-14H2,1-3H3,(H,30,36)(H,31,34)/t15-/m0/s1
InChIKeyDHCXKUOXNPWGQD-HNNXBMFYSA-N
MW499.52 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide (PubChem CID 168724003) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide
PubChem CID168724003
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide
SMILESCC(C)(C)C(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C25H27F2N5O4/c1-24(2,3)19(33)7-8-20(34)31-18-6-4-5-16-17(9-10-29-22(16)18)23(36)30-13-21(35)32-14-25(26,27)11-15(32)12-28/h4-6,9-10,15H,7-8,11,13-14H2,1-3H3,(H,30,36)(H,31,34)/t15-/m0/s1
InChIKeyDHCXKUOXNPWGQD-HNNXBMFYSA-N
XLogP3.06
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]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'-[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
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
CID 156826823
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
(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
(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
[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
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide
CID 152717066
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide (CID 168724003) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide is CC(C)(C)C(=O)CCC(=O)Nc1cccc2c(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-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide?
The InChIKey is DHCXKUOXNPWGQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-24(2,3)19(33)7-8-20(34)31-18-6-4-5-16-17(9-10-29-22(16)18)23(36)30-13-21(35)32-14-25(26,27)11-15(32)12-28/h4-6,9-10,15H,7-8,11,13-14H2,1-3H3,(H,30,36)(H,31,34)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(5,5-dimethyl-4-oxohexanoyl)amino]quinoline-4-carboxamide is sourced from PubChem (CID 168724003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).