6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide

C29H31FN4O5 — CID 178013969

IUPAC6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCOC/C=C/c1ccccc1[C@@H](C)NC(=O)C1CC(O)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C29H31FN4O5/c1-18(23-8-4-3-6-19(23)7-5-13-39-2)32-29(38)26-15-22(35)17-34(26)27(36)16-31-28(37)25-11-9-20-14-21(30)10-12-24(20)33-25/h3-12,14,18,22,26,35H,13,15-17H2,1-2H3,(H,31,37)(H,32,38)/b7-5+/t18-,22?,26?/m1/s1
InChIKeyJUEVPJUTBVXLPN-SCPLMANXSA-N
MW534.59 g/mol
LogP2.60
Rot. Bonds9

About 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide

6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide (PubChem CID 178013969) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
PubChem CID178013969
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Name6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCOC/C=C/c1ccccc1[C@@H](C)NC(=O)C1CC(O)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C29H31FN4O5/c1-18(23-8-4-3-6-19(23)7-5-13-39-2)32-29(38)26-15-22(35)17-34(26)27(36)16-31-28(37)25-11-9-20-14-21(30)10-12-24(20)33-25/h3-12,14,18,22,26,35H,13,15-17H2,1-2H3,(H,31,37)(H,32,38)/b7-5+/t18-,22?,26?/m1/s1
InChIKeyJUEVPJUTBVXLPN-SCPLMANXSA-N
XLogP2.60
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide with MolForge

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Related Compounds

6-fluoro-N-[2-[(2S,4R)-4-fluoro-2-[[(1S)-1-[2-[(E)-2-[(3S)-oxolan-3-yl]ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 178013952
N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013954
N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013811
N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013859
N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178014127
methyl 2-[(6-fluoroquinoline-2-carbonyl)amino]acetate
CID 110464431
N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 155387715
N-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide
CID 178013865
N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide
CID 174197222
N-[2-(dimethylamino)ethyl]-6-fluoroquinoline-2-carboxamide
CID 110464430
6-fluoro-N-pentylquinoline-2-carboxamide
CID 110486389
6-fluoro-N-(furan-2-ylmethyl)quinoline-2-carboxamide
CID 110464446

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The IUPAC name of 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide (CID 178013969) is 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide is COC/C=C/c1ccccc1[C@@H](C)NC(=O)C1CC(O)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
The InChIKey is JUEVPJUTBVXLPN-SCPLMANXSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-18(23-8-4-3-6-19(23)7-5-13-39-2)32-29(38)26-15-22(35)17-34(26)27(36)16-31-28(37)25-11-9-20-14-21(30)10-12-24(20)33-25/h3-12,14,18,22,26,35H,13,15-17H2,1-2H3,(H,31,37)(H,32,38)/b7-5+/t18-,22?,26?/m1/s1.
What are the key properties of 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide?
6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[4-hydroxy-2-[[(1R)-1-[2-[(E)-3-methoxyprop-1-enyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide is sourced from PubChem (CID 178013969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).