3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea

C29H36FN5O2 — CID 42871811

IUPAC3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
SMILESCOc1ccccc1-n1nc(CN(C)C(=O)NC2CCCCC2)c2c1CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C29H36FN5O2/c1-33(29(36)31-23-8-4-3-5-9-23)20-25-24-19-34(18-21-12-14-22(30)15-13-21)17-16-26(24)35(32-25)27-10-6-7-11-28(27)37-2/h6-7,10-15,23H,3-5,8-9,16-20H2,1-2H3,(H,31,36)
InChIKeyKGYZOJBGIYIMDA-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.05
Rot. Bonds7

About 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea (PubChem CID 42871811) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
PubChem CID42871811
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
SMILESCOc1ccccc1-n1nc(CN(C)C(=O)NC2CCCCC2)c2c1CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C29H36FN5O2/c1-33(29(36)31-23-8-4-3-5-9-23)20-25-24-19-34(18-21-12-14-22(30)15-13-21)17-16-26(24)35(32-25)27-10-6-7-11-28(27)37-2/h6-7,10-15,23H,3-5,8-9,16-20H2,1-2H3,(H,31,36)
InChIKeyKGYZOJBGIYIMDA-UHFFFAOYSA-N
XLogP5.05
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea with MolForge

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Related Compounds

N-cyclopropyl-N-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 42872565
3-tert-butyl-1-[[5-[(2-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
CID 42871794
N-[[5-[(2-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-methoxy-N-methylacetamide
CID 42871607
N-[[5-benzyl-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42872664
N-[[5-ethyl-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 42808654
N-cyclopropyl-N-[[1-(2-methoxyphenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]acetamide
CID 42872622
3-benzyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea
CID 42806490
3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea
CID 42806478
N-cyclopropyl-2-methoxy-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]benzamide
CID 42872572
3-ethyl-1-[[1-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-propan-2-ylurea
CID 42872576
N-ethyl-N-[[1-(4-fluorophenyl)-5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-methoxyacetamide
CID 42801915
1-[[5-ethyl-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl-methylamino]-3-methylbutan-2-ol
CID 42806508

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea (CID 42871811) is 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea is COc1ccccc1-n1nc(CN(C)C(=O)NC2CCCCC2)c2c1CCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea?
The InChIKey is KGYZOJBGIYIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-33(29(36)31-23-8-4-3-5-9-23)20-25-24-19-34(18-21-12-14-22(30)15-13-21)17-16-26(24)35(32-25)27-10-6-7-11-28(27)37-2/h6-7,10-15,23H,3-5,8-9,16-20H2,1-2H3,(H,31,36).
What are the key properties of 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea?
3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea has a molecular weight of 505.64 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[5-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 42871811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).