2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile

C33H43FN4O3 — CID 139619572

IUPAC2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile
SMILESCOc1cc(C(C#N)(CCC(C)N2CCC(c3[nH]nc4cc(F)ccc34)CC2)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C33H43FN4O3/c1-22(38-16-13-23(14-17-38)31-27-11-10-26(34)20-28(27)36-37-31)12-15-33(21-35,24-8-6-5-7-9-24)25-18-29(39-2)32(41-4)30(19-25)40-3/h10-11,18-20,22-24H,5-9,12-17H2,1-4H3,(H,36,37)
InChIKeyYEEISLSREKAVEN-UHFFFAOYSA-N
MW562.73 g/mol
LogP7.12
Rot. Bonds10

About 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile

2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile (PubChem CID 139619572) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile
PubChem CID139619572
Molecular FormulaC33H43FN4O3
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Name2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile
SMILESCOc1cc(C(C#N)(CCC(C)N2CCC(c3[nH]nc4cc(F)ccc34)CC2)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C33H43FN4O3/c1-22(38-16-13-23(14-17-38)31-27-11-10-26(34)20-28(27)36-37-31)12-15-33(21-35,24-8-6-5-7-9-24)25-18-29(39-2)32(41-4)30(19-25)40-3/h10-11,18-20,22-24H,5-9,12-17H2,1-4H3,(H,36,37)
InChIKeyYEEISLSREKAVEN-UHFFFAOYSA-N
XLogP7.12
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile?
The IUPAC name of 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile (CID 139619572) is 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile.
What is the SMILES notation for 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile?
The canonical SMILES for 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile is COc1cc(C(C#N)(CCC(C)N2CCC(c3[nH]nc4cc(F)ccc34)CC2)C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile?
The InChIKey is YEEISLSREKAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-22(38-16-13-23(14-17-38)31-27-11-10-26(34)20-28(27)36-37-31)12-15-33(21-35,24-8-6-5-7-9-24)25-18-29(39-2)32(41-4)30(19-25)40-3/h10-11,18-20,22-24H,5-9,12-17H2,1-4H3,(H,36,37).
What are the key properties of 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile?
2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile has a molecular weight of 562.73 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)hexanenitrile is sourced from PubChem (CID 139619572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).