N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide

C32H35F2N5O3S — CID 130305852

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C32H35F2N5O3S/c1-19-10-12-24(13-11-19)43(41,42)39-18-26(25-14-20(2)15-27(33)29(25)39)30-35-17-28(34)31(38-30)36-22-8-5-9-23(16-22)37-32(40)21-6-3-4-7-21/h10-15,17-18,21-23H,3-9,16H2,1-2H3,(H,37,40)(H,35,36,38)/t22-,23+/m0/s1
InChIKeyXVCSPVHNKOUBLV-XZOQPEGZSA-N
MW607.73 g/mol
LogP6.26
Rot. Bonds7

About N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide

N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide (PubChem CID 130305852) has the molecular formula C32H35F2N5O3S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
PubChem CID130305852
Molecular FormulaC32H35F2N5O3S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C32H35F2N5O3S/c1-19-10-12-24(13-11-19)43(41,42)39-18-26(25-14-20(2)15-27(33)29(25)39)30-35-17-28(34)31(38-30)36-22-8-5-9-23(16-22)37-32(40)21-6-3-4-7-21/h10-15,17-18,21-23H,3-9,16H2,1-2H3,(H,37,40)(H,35,36,38)/t22-,23+/m0/s1
InChIKeyXVCSPVHNKOUBLV-XZOQPEGZSA-N
XLogP6.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide (CID 130305852) is N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
The InChIKey is XVCSPVHNKOUBLV-XZOQPEGZSA-N. The full InChI is InChI=1S/C32H35F2N5O3S/c1-19-10-12-24(13-11-19)43(41,42)39-18-26(25-14-20(2)15-27(33)29(25)39)30-35-17-28(34)31(38-30)36-22-8-5-9-23(16-22)37-32(40)21-6-3-4-7-21/h10-15,17-18,21-23H,3-9,16H2,1-2H3,(H,37,40)(H,35,36,38)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide has a molecular weight of 607.73 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 130305852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).