2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid

C24H22F3N3O3 — CID 130422563

IUPAC2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CCN(C(=O)NCc3ccc(F)cc3F)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H22F3N3O3/c1-14-23(19-10-17(25)4-5-21(19)30(14)13-22(31)32)15-6-8-29(9-7-15)24(33)28-12-16-2-3-18(26)11-20(16)27/h2-6,10-11H,7-9,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeyGNDMUKFRVOYNHA-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.45
Rot. Bonds5

About 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 130422563) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID130422563
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CCN(C(=O)NCc3ccc(F)cc3F)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H22F3N3O3/c1-14-23(19-10-17(25)4-5-21(19)30(14)13-22(31)32)15-6-8-29(9-7-15)24(33)28-12-16-2-3-18(26)11-20(16)27/h2-6,10-11H,7-9,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeyGNDMUKFRVOYNHA-UHFFFAOYSA-N
XLogP4.45
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)
CID 159650832
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(2,4-difluorophenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide
CID 119065239
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112684608
2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid
CID 118715190
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
CID 11641759
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 145445866
2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
CID 157246591

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 130422563) is 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C2=CCN(C(=O)NCc3ccc(F)cc3F)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is GNDMUKFRVOYNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-23(19-10-17(25)4-5-21(19)30(14)13-22(31)32)15-6-8-29(9-7-15)24(33)28-12-16-2-3-18(26)11-20(16)27/h2-6,10-11H,7-9,12-13H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130422563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).