N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide

C17H25N3O2 — CID 111696532

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)13-4-6-17(22,7-5-13)11-20-15(21)14-8-12(9-18)10-19-14/h8,10,13,19,22H,4-7,11H2,1-3H3,(H,20,21)
InChIKeyOKZKKPYWWJHHFD-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.58
Rot. Bonds3

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide (PubChem CID 111696532) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
PubChem CID111696532
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)13-4-6-17(22,7-5-13)11-20-15(21)14-8-12(9-18)10-19-14/h8,10,13,19,22H,4-7,11H2,1-3H3,(H,20,21)
InChIKeyOKZKKPYWWJHHFD-UHFFFAOYSA-N
XLogP2.58
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide 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 N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide (CID 111696532) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide is CC(C)(C)C1CCC(O)(CNC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The InChIKey is OKZKKPYWWJHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2,3)13-4-6-17(22,7-5-13)11-20-15(21)14-8-12(9-18)10-19-14/h8,10,13,19,22H,4-7,11H2,1-3H3,(H,20,21).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-cyano-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 111696532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).