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

C32H30F2N6O3S — CID 118871808

IUPACN-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)c5ccccn5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C32H30F2N6O3S/c1-19-9-11-23(12-10-19)44(42,43)40-18-25(24-14-20(2)15-26(33)29(24)40)30-36-17-27(34)31(39-30)37-21-6-5-7-22(16-21)38-32(41)28-8-3-4-13-35-28/h3-4,8-15,17-18,21-22H,5-7,16H2,1-2H3,(H,38,41)(H,36,37,39)/t21-,22+/m1/s1
InChIKeyUBBFVUJOCGIWDG-YADHBBJMSA-N
MW616.69 g/mol
LogP5.78
Rot. Bonds7

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

N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 118871808) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
PubChem CID118871808
Molecular FormulaC32H30F2N6O3S
Molecular Weight616.69 g/mol
Exact Mass616.21
IUPAC NameN-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)c5ccccn5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C32H30F2N6O3S/c1-19-9-11-23(12-10-19)44(42,43)40-18-25(24-14-20(2)15-26(33)29(24)40)30-36-17-27(34)31(39-30)37-21-6-5-7-22(16-21)38-32(41)28-8-3-4-13-35-28/h3-4,8-15,17-18,21-22H,5-7,16H2,1-2H3,(H,38,41)(H,36,37,39)/t21-,22+/m1/s1
InChIKeyUBBFVUJOCGIWDG-YADHBBJMSA-N
XLogP5.78
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide (CID 118871808) is N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)c5ccccn5)C4)n3)c3cc(C)cc(F)c32)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is UBBFVUJOCGIWDG-YADHBBJMSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c1-19-9-11-23(12-10-19)44(42,43)40-18-25(24-14-20(2)15-26(33)29(24)40)30-36-17-27(34)31(39-30)37-21-6-5-7-22(16-21)38-32(41)28-8-3-4-13-35-28/h3-4,8-15,17-18,21-22H,5-7,16H2,1-2H3,(H,38,41)(H,36,37,39)/t21-,22+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 118871808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).