3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

C28H31F2N5O2S — CID 11376122

IUPAC3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C28H31F2N5O2S/c1-38(36,37)34-9-6-18(7-10-34)17-35(27-32-25-13-23(29)24(30)14-26(25)33-27)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,33)/t21-,22+,28+/m0/s1
InChIKeyOXWLVPYZQKYQFE-PFPZSTESSA-N
MW539.65 g/mol
LogP4.70
Rot. Bonds6

About 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 11376122) has the molecular formula C28H31F2N5O2S and a molecular weight of 539.65 g/mol. Its IUPAC name is 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID11376122
Molecular FormulaC28H31F2N5O2S
Molecular Weight539.65 g/mol
Exact Mass539.22
IUPAC Name3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C28H31F2N5O2S/c1-38(36,37)34-9-6-18(7-10-34)17-35(27-32-25-13-23(29)24(30)14-26(25)33-27)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,33)/t21-,22+,28+/m0/s1
InChIKeyOXWLVPYZQKYQFE-PFPZSTESSA-N
XLogP4.70
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 11376122) is 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is CS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1.
What is the InChIKey of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is OXWLVPYZQKYQFE-PFPZSTESSA-N. The full InChI is InChI=1S/C28H31F2N5O2S/c1-38(36,37)34-9-6-18(7-10-34)17-35(27-32-25-13-23(29)24(30)14-26(25)33-27)22-5-8-28(15-21(28)12-22)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21-22H,5-10,12,15,17H2,1H3,(H,32,33)/t21-,22+,28+/m0/s1.
What are the key properties of 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 539.65 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 11376122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).