6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid

C30H26F3N7O4S — CID 140961504

IUPAC6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5cc(C(=O)O)ncn5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C30H26F3N7O4S/c1-16-5-7-20(8-6-16)45(43,44)40-14-22(21-9-17(31)10-23(32)27(21)40)28-34-13-24(33)29(39-28)38-19-4-2-3-18(11-19)37-26-12-25(30(41)42)35-15-36-26/h5-10,12-15,18-19H,2-4,11H2,1H3,(H,41,42)(H,34,38,39)(H,35,36,37)/t18-,19+/m0/s1
InChIKeyFEOMQTCFLQKEQB-RBUKOAKNSA-N
MW637.64 g/mol
LogP5.38
Rot. Bonds8

About 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid

6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid (PubChem CID 140961504) has the molecular formula C30H26F3N7O4S and a molecular weight of 637.64 g/mol. Its IUPAC name is 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid
PubChem CID140961504
Molecular FormulaC30H26F3N7O4S
Molecular Weight637.64 g/mol
Exact Mass637.17
IUPAC Name6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5cc(C(=O)O)ncn5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C30H26F3N7O4S/c1-16-5-7-20(8-6-16)45(43,44)40-14-22(21-9-17(31)10-23(32)27(21)40)28-34-13-24(33)29(39-28)38-19-4-2-3-18(11-19)37-26-12-25(30(41)42)35-15-36-26/h5-10,12-15,18-19H,2-4,11H2,1H3,(H,41,42)(H,34,38,39)(H,35,36,37)/t18-,19+/m0/s1
InChIKeyFEOMQTCFLQKEQB-RBUKOAKNSA-N
XLogP5.38
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid (CID 140961504) is 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5cc(C(=O)O)ncn5)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is FEOMQTCFLQKEQB-RBUKOAKNSA-N. The full InChI is InChI=1S/C30H26F3N7O4S/c1-16-5-7-20(8-6-16)45(43,44)40-14-22(21-9-17(31)10-23(32)27(21)40)28-34-13-24(33)29(39-28)38-19-4-2-3-18(11-19)37-26-12-25(30(41)42)35-15-36-26/h5-10,12-15,18-19H,2-4,11H2,1H3,(H,41,42)(H,34,38,39)(H,35,36,37)/t18-,19+/m0/s1.
What are the key properties of 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid?
6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 637.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 140961504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).