1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile

C32H28ClF4N7O2 — CID 176739342

IUPAC1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
SMILESC[C@@]1(c2ccc(Cl)cn2)Oc2cccc([C@H]3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)C[C@H]3F)c2O1
InChIInChI=1S/C32H28ClF4N7O2/c1-30(26-6-5-20(33)14-40-26)45-25-4-2-3-22(27(25)46-30)21-7-10-44(15-23(21)34)16-24-18(12-31(17-38)8-9-31)11-19(13-39-24)28-41-29(43-42-28)32(35,36)37/h2-6,11,13-14,21,23H,7-10,12,15-16H2,1H3,(H,41,42,43)/t21-,23-,30-/m1/s1
InChIKeyBLBZWTGSHJCPQJ-UOSNPKCSSA-N
MW654.07 g/mol
LogP6.75
Rot. Bonds7

About 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile

1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (PubChem CID 176739342) has the molecular formula C32H28ClF4N7O2 and a molecular weight of 654.07 g/mol. Its IUPAC name is 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
PubChem CID176739342
Molecular FormulaC32H28ClF4N7O2
Molecular Weight654.07 g/mol
Exact Mass653.19
IUPAC Name1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
SMILESC[C@@]1(c2ccc(Cl)cn2)Oc2cccc([C@H]3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)C[C@H]3F)c2O1
InChIInChI=1S/C32H28ClF4N7O2/c1-30(26-6-5-20(33)14-40-26)45-25-4-2-3-22(27(25)46-30)21-7-10-44(15-23(21)34)16-24-18(12-31(17-38)8-9-31)11-19(13-39-24)28-41-29(43-42-28)32(35,36)37/h2-6,11,13-14,21,23H,7-10,12,15-16H2,1H3,(H,41,42,43)/t21-,23-,30-/m1/s1
InChIKeyBLBZWTGSHJCPQJ-UOSNPKCSSA-N
XLogP6.75
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (CID 176739342) is 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile is C[C@@]1(c2ccc(Cl)cn2)Oc2cccc([C@H]3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)C[C@H]3F)c2O1.
What is the InChIKey of 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is BLBZWTGSHJCPQJ-UOSNPKCSSA-N. The full InChI is InChI=1S/C32H28ClF4N7O2/c1-30(26-6-5-20(33)14-40-26)45-25-4-2-3-22(27(25)46-30)21-7-10-44(15-23(21)34)16-24-18(12-31(17-38)8-9-31)11-19(13-39-24)28-41-29(43-42-28)32(35,36)37/h2-6,11,13-14,21,23H,7-10,12,15-16H2,1H3,(H,41,42,43)/t21-,23-,30-/m1/s1.
What are the key properties of 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?
1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 654.07 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(3S,4R)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).