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

C28H24FN7O3 — CID 69379093

IUPAC1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CN(c2ccc(F)cc2)c2ccccn2)C(N)=O)n1
InChIInChI=1S/C28H24FN7O3/c1-31-28-33-13-11-21(34-28)23-15-18-14-17(27(38)39)5-10-22(18)36(23)24(26(30)37)16-35(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20/h2-15,24H,16H2,1H3,(H2,30,37)(H,38,39)(H,31,33,34)
InChIKeyUTTUFVUYAPWSNG-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.24
Rot. Bonds9

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

1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid (PubChem CID 69379093) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
PubChem CID69379093
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CN(c2ccc(F)cc2)c2ccccn2)C(N)=O)n1
InChIInChI=1S/C28H24FN7O3/c1-31-28-33-13-11-21(34-28)23-15-18-14-17(27(38)39)5-10-22(18)36(23)24(26(30)37)16-35(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20/h2-15,24H,16H2,1H3,(H2,30,37)(H,38,39)(H,31,33,34)
InChIKeyUTTUFVUYAPWSNG-UHFFFAOYSA-N
XLogP4.24
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The IUPAC name of 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid (CID 69379093) is 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The canonical SMILES for 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid is CNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CN(c2ccc(F)cc2)c2ccccn2)C(N)=O)n1.
What is the InChIKey of 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The InChIKey is UTTUFVUYAPWSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-31-28-33-13-11-21(34-28)23-15-18-14-17(27(38)39)5-10-22(18)36(23)24(26(30)37)16-35(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20/h2-15,24H,16H2,1H3,(H2,30,37)(H,38,39)(H,31,33,34).
What are the key properties of 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid is sourced from PubChem (CID 69379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).