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

C27H35FN6O2 — CID 59152158

IUPAC1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NN)CC2)c1F
InChIInChI=1S/C27H35FN6O2/c1-18-7-5-9-21(24(18)28)36-20-11-14-27(15-12-20,25(35)33-29)17-19-8-6-10-22(31-19)32-23-13-16-30-34(23)26(2,3)4/h5-10,13,16,20H,11-12,14-15,17,29H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyQFFHMVXGWFTOGD-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.76
Rot. Bonds7

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

1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide (PubChem CID 59152158) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide.

Molecular Properties

Compound Name1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide
PubChem CID59152158
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NN)CC2)c1F
InChIInChI=1S/C27H35FN6O2/c1-18-7-5-9-21(24(18)28)36-20-11-14-27(15-12-20,25(35)33-29)17-19-8-6-10-22(31-19)32-23-13-16-30-34(23)26(2,3)4/h5-10,13,16,20H,11-12,14-15,17,29H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyQFFHMVXGWFTOGD-UHFFFAOYSA-N
XLogP4.76
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)cyclohexane-1-carbohydrazide?
The IUPAC name of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide (CID 59152158) is 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide.
What is the SMILES notation for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide?
The canonical SMILES for 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide is Cc1cccc(OC2CCC(Cc3cccc(Nc4ccnn4C(C)(C)C)n3)(C(=O)NN)CC2)c1F.
What is the InChIKey of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide?
The InChIKey is QFFHMVXGWFTOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-18-7-5-9-21(24(18)28)36-20-11-14-27(15-12-20,25(35)33-29)17-19-8-6-10-22(31-19)32-23-13-16-30-34(23)26(2,3)4/h5-10,13,16,20H,11-12,14-15,17,29H2,1-4H3,(H,31,32)(H,33,35).
What are the key properties of 1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide?
1-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(2-fluoro-3-methylphenoxy)cyclohexane-1-carbohydrazide has a molecular weight of 494.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 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)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 59152158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).