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

C31H41FN4O3 — CID 139619582

IUPAC2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile
SMILESCCCCCC(C#N)(CCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H41FN4O3/c1-5-6-7-13-31(21-33,23-18-27(37-2)30(39-4)28(19-23)38-3)14-8-15-36-16-11-22(12-17-36)29-25-10-9-24(32)20-26(25)34-35-29/h9-10,18-20,22H,5-8,11-17H2,1-4H3,(H,34,35)
InChIKeyWYYZXWJBMQDKQL-UHFFFAOYSA-N
MW536.69 g/mol
LogP6.73
Rot. Bonds13

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

2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile (PubChem CID 139619582) has the molecular formula C31H41FN4O3 and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile.

Molecular Properties

Compound Name2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile
PubChem CID139619582
Molecular FormulaC31H41FN4O3
Molecular Weight536.69 g/mol
Exact Mass536.32
IUPAC Name2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile
SMILESCCCCCC(C#N)(CCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H41FN4O3/c1-5-6-7-13-31(21-33,23-18-27(37-2)30(39-4)28(19-23)38-3)14-8-15-36-16-11-22(12-17-36)29-25-10-9-24(32)20-26(25)34-35-29/h9-10,18-20,22H,5-8,11-17H2,1-4H3,(H,34,35)
InChIKeyWYYZXWJBMQDKQL-UHFFFAOYSA-N
XLogP6.73
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile 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 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile?
The IUPAC name of 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile (CID 139619582) is 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile.
What is the SMILES notation for 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile?
The canonical SMILES for 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile is CCCCCC(C#N)(CCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile?
The InChIKey is WYYZXWJBMQDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3/c1-5-6-7-13-31(21-33,23-18-27(37-2)30(39-4)28(19-23)38-3)14-8-15-36-16-11-22(12-17-36)29-25-10-9-24(32)20-26(25)34-35-29/h9-10,18-20,22H,5-8,11-17H2,1-4H3,(H,34,35).
What are the key properties of 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile?
2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile has a molecular weight of 536.69 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile is sourced from PubChem (CID 139619582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).