2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid

C28H23FN6O3 — CID 151837274

IUPAC2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
SMILESCc1nccc(-n2c(C(CN(c3ccc(F)cc3)c3ccccn3)C(N)=O)cc3cc(C(=O)O)ccc32)n1
InChIInChI=1S/C28H23FN6O3/c1-17-31-13-11-26(33-17)35-23-10-5-18(28(37)38)14-19(23)15-24(35)22(27(30)36)16-34(25-4-2-3-12-32-25)21-8-6-20(29)7-9-21/h2-15,22H,16H2,1H3,(H2,30,36)(H,37,38)
InChIKeySFXPGQCDRWSZQX-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.37
Rot. Bonds8

About 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid

2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid (PubChem CID 151837274) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
PubChem CID151837274
Molecular FormulaC28H23FN6O3
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Name2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
SMILESCc1nccc(-n2c(C(CN(c3ccc(F)cc3)c3ccccn3)C(N)=O)cc3cc(C(=O)O)ccc32)n1
InChIInChI=1S/C28H23FN6O3/c1-17-31-13-11-26(33-17)35-23-10-5-18(28(37)38)14-19(23)15-24(35)22(27(30)36)16-34(25-4-2-3-12-32-25)21-8-6-20(29)7-9-21/h2-15,22H,16H2,1H3,(H2,30,36)(H,37,38)
InChIKeySFXPGQCDRWSZQX-UHFFFAOYSA-N
XLogP4.37
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid with MolForge

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Related Compounds

methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
4-[8-[[4-(4-Fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573523
US10087188, Example 1
CID 121454909
US10087188, Example 154
CID 121455673
US10087188, Example 99
CID 121455810
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid?
The IUPAC name of 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid (CID 151837274) is 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid.
What is the SMILES notation for 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid?
The canonical SMILES for 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid is Cc1nccc(-n2c(C(CN(c3ccc(F)cc3)c3ccccn3)C(N)=O)cc3cc(C(=O)O)ccc32)n1.
What is the InChIKey of 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid?
The InChIKey is SFXPGQCDRWSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-17-31-13-11-26(33-17)35-23-10-5-18(28(37)38)14-19(23)15-24(35)22(27(30)36)16-34(25-4-2-3-12-32-25)21-8-6-20(29)7-9-21/h2-15,22H,16H2,1H3,(H2,30,36)(H,37,38).
What are the key properties of 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid?
2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid is sourced from PubChem (CID 151837274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).