2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C32H27F6N5O4 — CID 146583529

IUPAC2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H27F6N5O4/c1-4-25(32(36,37)38)40-17-12-21(34)27(22(35)13-17)29(44)41-23(31(46)47)14-18-6-7-19(28-39-9-10-43(18)28)26-15(2)20-11-16(33)5-8-24(20)42(3)30(26)45/h5-13,23,25,40H,4,14H2,1-3H3,(H,41,44)(H,46,47)
InChIKeyFEZULLLHWUWRPU-UHFFFAOYSA-N
MW659.59 g/mol
LogP5.76
Rot. Bonds9

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583529) has the molecular formula C32H27F6N5O4 and a molecular weight of 659.59 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583529
Molecular FormulaC32H27F6N5O4
Molecular Weight659.59 g/mol
Exact Mass659.20
IUPAC Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H27F6N5O4/c1-4-25(32(36,37)38)40-17-12-21(34)27(22(35)13-17)29(44)41-23(31(46)47)14-18-6-7-19(28-39-9-10-43(18)28)26-15(2)20-11-16(33)5-8-24(20)42(3)30(26)45/h5-13,23,25,40H,4,14H2,1-3H3,(H,41,44)(H,46,47)
InChIKeyFEZULLLHWUWRPU-UHFFFAOYSA-N
XLogP5.76
TPSA117.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.59
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Related Compounds

US10087188, Example 30
CID 121454982
US10087188, Example 158
CID 121455701
2-[[1-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
CID 10600770
2-[1-[2-[[Benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225703
2-[1-[2-[[Ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225801
2-[4-[4-[2-[(2,5-Difluorophenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695987
2-[4-[4-[2-[(3,4,5-Trifluorophenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695988
US10087188, Example 10
CID 121455751
US10087188, Example 134
CID 121455755
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]-3-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 286483
4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-2,2-difluoro-pentanedioic acid
CID 9805576
3-(1-Carboxymethyl-1H-imidazol-4-yl)-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-propionic acid
CID 10075354

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583529) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is FEZULLLHWUWRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N5O4/c1-4-25(32(36,37)38)40-17-12-21(34)27(22(35)13-17)29(44)41-23(31(46)47)14-18-6-7-19(28-39-9-10-43(18)28)26-15(2)20-11-16(33)5-8-24(20)42(3)30(26)45/h5-13,23,25,40H,4,14H2,1-3H3,(H,41,44)(H,46,47).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 659.59 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).