1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide

C29H36FN5O3 — CID 59152161

IUPAC1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NCC=O)CC2)c1F
InChIInChI=1S/C29H36FN5O3/c1-20-7-5-9-23(26(20)30)38-22-11-14-29(15-12-22,27(37)31-17-18-36)19-21-8-6-10-24(33-21)34-25-13-16-32-35(25)28(2,3)4/h5-10,13,16,18,22H,11-12,14-15,17,19H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyVNVOXHAYWXUEPW-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.09
Rot. Bonds9

About 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide

1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide (PubChem CID 59152161) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide
PubChem CID59152161
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NCC=O)CC2)c1F
InChIInChI=1S/C29H36FN5O3/c1-20-7-5-9-23(26(20)30)38-22-11-14-29(15-12-22,27(37)31-17-18-36)19-21-8-6-10-24(33-21)34-25-13-16-32-35(25)28(2,3)4/h5-10,13,16,18,22H,11-12,14-15,17,19H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyVNVOXHAYWXUEPW-UHFFFAOYSA-N
XLogP5.09
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-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 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide (CID 59152161) is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide is Cc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NCC=O)CC2)c1F.
What is the InChIKey of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide?
The InChIKey is VNVOXHAYWXUEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-20-7-5-9-23(26(20)30)38-22-11-14-29(15-12-22,27(37)31-17-18-36)19-21-8-6-10-24(33-21)34-25-13-16-32-35(25)28(2,3)4/h5-10,13,16,18,22H,11-12,14-15,17,19H2,1-4H3,(H,31,37)(H,33,34).
What are the key properties of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide?
1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)-N-(2-oxoethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 59152161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).