1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile

C25H26F3N3O2S — CID 70369679

IUPAC1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)C[C@H](C)C(F)(F)F)cn3)n(C3CCCCC3)c2c1
InChIInChI=1S/C25H26F3N3O2S/c1-16-8-10-20-21(13-29)24(31(23(20)12-16)18-6-4-3-5-7-18)22-11-9-19(14-30-22)34(32,33)15-17(2)25(26,27)28/h8-12,14,17-18H,3-7,15H2,1-2H3/t17-/m0/s1
InChIKeyAFVRVNISEDIZIL-KRWDZBQOSA-N
MW489.56 g/mol
LogP6.36
Rot. Bonds5

About 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile

1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile (PubChem CID 70369679) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile
PubChem CID70369679
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)C[C@H](C)C(F)(F)F)cn3)n(C3CCCCC3)c2c1
InChIInChI=1S/C25H26F3N3O2S/c1-16-8-10-20-21(13-29)24(31(23(20)12-16)18-6-4-3-5-7-18)22-11-9-19(14-30-22)34(32,33)15-17(2)25(26,27)28/h8-12,14,17-18H,3-7,15H2,1-2H3/t17-/m0/s1
InChIKeyAFVRVNISEDIZIL-KRWDZBQOSA-N
XLogP6.36
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile (CID 70369679) is 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile is Cc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)C[C@H](C)C(F)(F)F)cn3)n(C3CCCCC3)c2c1.
What is the InChIKey of 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile?
The InChIKey is AFVRVNISEDIZIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-16-8-10-20-21(13-29)24(31(23(20)12-16)18-6-4-3-5-7-18)22-11-9-19(14-30-22)34(32,33)15-17(2)25(26,27)28/h8-12,14,17-18H,3-7,15H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile?
1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile has a molecular weight of 489.56 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile is sourced from PubChem (CID 70369679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).