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

C31H32F2N4O4 — CID 178013952

IUPAC6-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
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/[C@@H]1CCOC1
InChIInChI=1S/C31H32F2N4O4/c1-19(25-5-3-2-4-21(25)7-6-20-12-13-41-18-20)35-31(40)28-15-24(33)17-37(28)29(38)16-34-30(39)27-10-8-22-14-23(32)9-11-26(22)36-27/h2-11,14,19-20,24,28H,12-13,15-18H2,1H3,(H,34,39)(H,35,40)/b7-6+/t19-,20+,24+,28-/m0/s1
InChIKeyPPPVYMIGOKMQCZ-SWKSTJCVSA-N
MW562.62 g/mol
LogP3.97
Rot. Bonds8

About 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

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 (PubChem CID 178013952) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID178013952
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name6-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
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/[C@@H]1CCOC1
InChIInChI=1S/C31H32F2N4O4/c1-19(25-5-3-2-4-21(25)7-6-20-12-13-41-18-20)35-31(40)28-15-24(33)17-37(28)29(38)16-34-30(39)27-10-8-22-14-23(32)9-11-26(22)36-27/h2-11,14,19-20,24,28H,12-13,15-18H2,1H3,(H,34,39)(H,35,40)/b7-6+/t19-,20+,24+,28-/m0/s1
InChIKeyPPPVYMIGOKMQCZ-SWKSTJCVSA-N
XLogP3.97
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
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-[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-hydroxyphenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;ethane;6-fluoro-N-(2-oxoethyl)quinoline-2-carboxamide
CID 178013865
(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 178013792
N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 155387715
methyl 2-[(6-fluoroquinoline-2-carbonyl)amino]acetate
CID 110464431
6-fluoro-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
CID 110464461
6-fluoro-N-(furan-2-ylmethyl)quinoline-2-carboxamide
CID 110464446
N-[2-(dimethylamino)ethyl]-6-fluoroquinoline-2-carboxamide
CID 110464430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/[C@@H]1CCOC1.
What is the InChIKey of 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?
The InChIKey is PPPVYMIGOKMQCZ-SWKSTJCVSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-19(25-5-3-2-4-21(25)7-6-20-12-13-41-18-20)35-31(40)28-15-24(33)17-37(28)29(38)16-34-30(39)27-10-8-22-14-23(32)9-11-26(22)36-27/h2-11,14,19-20,24,28H,12-13,15-18H2,1H3,(H,34,39)(H,35,40)/b7-6+/t19-,20+,24+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178013952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).