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

C27H34FN5O2 — CID 42871794

IUPAC3-tert-butyl-1-[[5-[(2-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)NC(C)(C)C)c2c1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C27H34FN5O2/c1-27(2,3)29-26(34)31(4)18-22-20-17-32(16-19-10-6-7-11-21(19)28)15-14-23(20)33(30-22)24-12-8-9-13-25(24)35-5/h6-13H,14-18H2,1-5H3,(H,29,34)
InChIKeyCNKQUNAHKBQBMU-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.52
Rot. Bonds6

About 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

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 (PubChem CID 42871794) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-tert-butyl-1-[[5-[(2-fluorophenyl)methyl]-1-(2-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1-methylurea
PubChem CID42871794
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name3-tert-butyl-1-[[5-[(2-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)NC(C)(C)C)c2c1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C27H34FN5O2/c1-27(2,3)29-26(34)31(4)18-22-20-17-32(16-19-10-6-7-11-21(19)28)15-14-23(20)33(30-22)24-12-8-9-13-25(24)35-5/h6-13H,14-18H2,1-5H3,(H,29,34)
InChIKeyCNKQUNAHKBQBMU-UHFFFAOYSA-N
XLogP4.52
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-[[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-[[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-cyclopropyl-N-[[1-(2-methoxyphenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]acetamide
CID 42872622
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
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
N-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42871576
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
1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea
CID 42871788
2-methoxy-N-[[1-(2-methoxyphenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42871636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-n1nc(CN(C)C(=O)NC(C)(C)C)c2c1CCN(Cc1ccccc1F)C2.
What is the InChIKey of 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?
The InChIKey is CNKQUNAHKBQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-27(2,3)29-26(34)31(4)18-22-20-17-32(16-19-10-6-7-11-21(19)28)15-14-23(20)33(30-22)24-12-8-9-13-25(24)35-5/h6-13H,14-18H2,1-5H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 479.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42871794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).