3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

C30H25ClF2N8O2S — CID 130270454

IUPAC3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1
InChIInChI=1S/C30H25ClF2N8O2S/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40)/t19-,20+/m0/s1
InChIKeyFSUISVHOGWZDJU-VQTJNVASSA-N
MW635.10 g/mol
LogP6.07
Rot. Bonds7

About 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (PubChem CID 130270454) has the molecular formula C30H25ClF2N8O2S and a molecular weight of 635.10 g/mol. Its IUPAC name is 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
PubChem CID130270454
Molecular FormulaC30H25ClF2N8O2S
Molecular Weight635.10 g/mol
Exact Mass634.15
IUPAC Name3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1
InChIInChI=1S/C30H25ClF2N8O2S/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40)/t19-,20+/m0/s1
InChIKeyFSUISVHOGWZDJU-VQTJNVASSA-N
XLogP6.07
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (CID 130270454) is 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(C#N)cc(F)c32)cc1.
What is the InChIKey of 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is FSUISVHOGWZDJU-VQTJNVASSA-N. The full InChI is InChI=1S/C30H25ClF2N8O2S/c1-17-5-7-21(8-6-17)44(42,43)41-16-23(22-11-18(14-34)12-24(32)27(22)41)28-36-15-25(33)29(40-28)38-20-4-2-3-19(13-20)37-26-9-10-35-30(31)39-26/h5-12,15-16,19-20H,2-4,13H2,1H3,(H,35,37,39)(H,36,38,40)/t19-,20+/m0/s1.
What are the key properties of 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 635.10 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R,3S)-3-[(2-chloropyrimidin-4-yl)amino]cyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 130270454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).