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

C29H29FN4O2S — CID 42872565

About 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

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 (PubChem CID 42872565) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 42872565
• Molecular Formula: C29H29FN4O2S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.20
• IUPAC Name: 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
• SMILES: COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C2CC2)c2c1CCN(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C29H29FN4O2S/c1-36-27-6-3-2-5-26(27)34-25-14-15-32(17-20-8-10-21(30)11-9-20)18-23(25)24(31-34)19-33(22-12-13-22)29(35)28-7-4-16-37-28/h2-11,16,22H,12-15,17-19H2,1H3
• InChIKey: ZLOFCMURWVRLQI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1-n1nc(CN(C(=O)c2cccs2)C2CC2)c2c1CCN(Cc1ccc(F)cc1)C2.

What is the InChIKey of 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?

The InChIKey is ZLOFCMURWVRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-36-27-6-3-2-5-26(27)34-25-14-15-32(17-20-8-10-21(30)11-9-20)18-23(25)24(31-34)19-33(22-12-13-22)29(35)28-7-4-16-37-28/h2-11,16,22H,12-15,17-19H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 516.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 42872565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).