N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide

C17H16F2N4O3 — CID 171107884

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
SMILESO=CNc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1
InChIInChI=1S/C17H16F2N4O3/c18-17(19)4-6-23(9-17)15(25)8-21-16(26)12-3-5-20-14-2-1-11(22-10-24)7-13(12)14/h1-3,5,7,10H,4,6,8-9H2,(H,21,26)(H,22,24)
InChIKeyRIAIUPJAFKJWQV-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.40
Rot. Bonds5

About N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide (PubChem CID 171107884) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
PubChem CID171107884
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
SMILESO=CNc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1
InChIInChI=1S/C17H16F2N4O3/c18-17(19)4-6-23(9-17)15(25)8-21-16(26)12-3-5-20-14-2-1-11(22-10-24)7-13(12)14/h1-3,5,7,10H,4,6,8-9H2,(H,21,26)(H,22,24)
InChIKeyRIAIUPJAFKJWQV-UHFFFAOYSA-N
XLogP1.40
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
CID 174316669
7-anilino-N-[2-(3,3-difluoropyrrolidin-1-yl)prop-2-enyl]quinoline-4-carboxamide
CID 167136293
tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 166485860
N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile
CID 171621866
N-(2-oxo-2-pyrrolidin-1-ylethyl)-7-propan-2-ylquinoline-4-carboxamide
CID 169159704
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile
CID 165129602
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
CID 177064143
1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 178032624
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
CID 170590202

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide (CID 171107884) is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide is O=CNc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide?
The InChIKey is RIAIUPJAFKJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c18-17(19)4-6-23(9-17)15(25)8-21-16(26)12-3-5-20-14-2-1-11(22-10-24)7-13(12)14/h1-3,5,7,10H,4,6,8-9H2,(H,21,26)(H,22,24).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide has a molecular weight of 362.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide is sourced from PubChem (CID 171107884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).