5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid

C23H15F2N5O5S — CID 127038300

IUPAC5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]c(C(=O)O)cc4c3)nc21
InChIInChI=1S/C23H15F2N5O5S/c1-30-20-12(8-19(21(30)31)36(34,35)18-5-2-13(24)9-15(18)25)10-26-23(29-20)27-14-3-4-16-11(6-14)7-17(28-16)22(32)33/h2-10,28H,1H3,(H,32,33)(H,26,27,29)
InChIKeyGCPYOKZTSCSAKX-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.36
Rot. Bonds5

About 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid

5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid (PubChem CID 127038300) has the molecular formula C23H15F2N5O5S and a molecular weight of 511.47 g/mol. Its IUPAC name is 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
PubChem CID127038300
Molecular FormulaC23H15F2N5O5S
Molecular Weight511.47 g/mol
Exact Mass511.08
IUPAC Name5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]c(C(=O)O)cc4c3)nc21
InChIInChI=1S/C23H15F2N5O5S/c1-30-20-12(8-19(21(30)31)36(34,35)18-5-2-13(24)9-15(18)25)10-26-23(29-20)27-14-3-4-16-11(6-14)7-17(28-16)22(32)33/h2-10,28H,1H3,(H,32,33)(H,26,27,29)
InChIKeyGCPYOKZTSCSAKX-UHFFFAOYSA-N
XLogP3.36
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid (CID 127038300) is 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid is Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]c(C(=O)O)cc4c3)nc21.
What is the InChIKey of 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is GCPYOKZTSCSAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O5S/c1-30-20-12(8-19(21(30)31)36(34,35)18-5-2-13(24)9-15(18)25)10-26-23(29-20)27-14-3-4-16-11(6-14)7-17(28-16)22(32)33/h2-10,28H,1H3,(H,32,33)(H,26,27,29).
What are the key properties of 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid?
5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 511.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2,4-difluorophenyl)sulfonyl-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127038300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).