2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C30H26FN5O4 — CID 141360483

IUPAC2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ncccc2NC(=O)c2ccccn2)c1
InChIInChI=1S/C30H26FN5O4/c1-30(2)16-19-14-18(29(39)40)9-11-21(19)34-26(30)17-8-10-20(31)24(15-17)36-28(38)25-22(7-5-13-33-25)35-27(37)23-6-3-4-12-32-23/h3-15,26,34H,16H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyYXQVRMSYXVCXRK-UHFFFAOYSA-N
MW539.57 g/mol
LogP5.55
Rot. Bonds6

About 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 141360483) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID141360483
Molecular FormulaC30H26FN5O4
Molecular Weight539.57 g/mol
Exact Mass539.20
IUPAC Name2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ncccc2NC(=O)c2ccccn2)c1
InChIInChI=1S/C30H26FN5O4/c1-30(2)16-19-14-18(29(39)40)9-11-21(19)34-26(30)17-8-10-20(31)24(15-17)36-28(38)25-22(7-5-13-33-25)35-27(37)23-6-3-4-12-32-23/h3-15,26,34H,16H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyYXQVRMSYXVCXRK-UHFFFAOYSA-N
XLogP5.55
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxaline-2-carbonyl)-amino]-benzoic acid
CID 10405813
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164
6-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 68288237
2-((3'-Fluoro-3-methyl-[2,4'-bipyridin]-5-yl)amino)-5-methylbenzoic acid
CID 66695115
2-[[6-(3-Fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 66695116
8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid
CID 66763911
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
4-[4-[3-(4-Ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
CID 122193527
6-[(6a-Methyl-5,6,6a,7,8,9-hexahydro-4H-2-phenalenyl)carbamoyl]nicotinic acid
CID 25189985

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 141360483) is 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ncccc2NC(=O)c2ccccn2)c1.
What is the InChIKey of 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is YXQVRMSYXVCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-30(2)16-19-14-18(29(39)40)9-11-21(19)34-26(30)17-8-10-20(31)24(15-17)36-28(38)25-22(7-5-13-33-25)35-27(37)23-6-3-4-12-32-23/h3-15,26,34H,16H2,1-2H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 539.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[[3-(pyridine-2-carbonylamino)pyridine-2-carbonyl]amino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 141360483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).