1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid

C28H24FN7O3 — CID 69379096

IUPAC1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CNc2ncccc2-c2ccc(F)cc2)C(N)=O)n1
InChIInChI=1S/C28H24FN7O3/c1-31-28-33-12-10-21(35-28)23-14-18-13-17(27(38)39)6-9-22(18)36(23)24(25(30)37)15-34-26-20(3-2-11-32-26)16-4-7-19(29)8-5-16/h2-14,24H,15H2,1H3,(H2,30,37)(H,32,34)(H,38,39)(H,31,33,35)
InChIKeyAYBQDTLLXATFNS-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.18
Rot. Bonds9

About 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid

1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid (PubChem CID 69379096) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
PubChem CID69379096
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CNc2ncccc2-c2ccc(F)cc2)C(N)=O)n1
InChIInChI=1S/C28H24FN7O3/c1-31-28-33-12-10-21(35-28)23-14-18-13-17(27(38)39)6-9-22(18)36(23)24(25(30)37)15-34-26-20(3-2-11-32-26)16-4-7-19(29)8-5-16/h2-14,24H,15H2,1H3,(H2,30,37)(H,32,34)(H,38,39)(H,31,33,35)
InChIKeyAYBQDTLLXATFNS-UHFFFAOYSA-N
XLogP4.18
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The IUPAC name of 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid (CID 69379096) is 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The canonical SMILES for 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid is CNc1nccc(-c2cc3cc(C(=O)O)ccc3n2C(CNc2ncccc2-c2ccc(F)cc2)C(N)=O)n1.
What is the InChIKey of 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
The InChIKey is AYBQDTLLXATFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-31-28-33-12-10-21(35-28)23-14-18-13-17(27(38)39)6-9-22(18)36(23)24(25(30)37)15-34-26-20(3-2-11-32-26)16-4-7-19(29)8-5-16/h2-14,24H,15H2,1H3,(H2,30,37)(H,32,34)(H,38,39)(H,31,33,35).
What are the key properties of 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid?
1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-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 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid is sourced from PubChem (CID 69379096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).