3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide

C35H33FN4O4S — CID 88906172

About 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide

3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 88906172) has the molecular formula C35H33FN4O4S and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide
• PubChem CID: 88906172
• Molecular Formula: C35H33FN4O4S
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide
• SMILES: CC(C)(NC(=O)c1cccc(-c2cc3c(C=O)c(-c4ccc(F)cc4)nn3cc2N(CC2CC2)S(C)(=O)=O)c1)c1ccccc1
• InChI: InChI=1S/C35H33FN4O4S/c1-35(2,27-10-5-4-6-11-27)37-34(42)26-9-7-8-25(18-26)29-19-31-30(22-41)33(24-14-16-28(36)17-15-24)38-39(31)21-32(29)40(45(3,43)44)20-23-12-13-23/h4-11,14-19,21-23H,12-13,20H2,1-3H3,(H,37,42)
• InChIKey: MKLCUROKJGBLQQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 100.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide?

The IUPAC name of 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide (CID 88906172) is 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide.

What is the SMILES notation for 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide?

The canonical SMILES for 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide is CC(C)(NC(=O)c1cccc(-c2cc3c(C=O)c(-c4ccc(F)cc4)nn3cc2N(CC2CC2)S(C)(=O)=O)c1)c1ccccc1.

What is the InChIKey of 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide?

The InChIKey is MKLCUROKJGBLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O4S/c1-35(2,27-10-5-4-6-11-27)37-34(42)26-9-7-8-25(18-26)29-19-31-30(22-41)33(24-14-16-28(36)17-15-24)38-39(31)21-32(29)40(45(3,43)44)20-23-12-13-23/h4-11,14-19,21-23H,12-13,20H2,1-3H3,(H,37,42).

What are the key properties of 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide?

3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 624.74 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[cyclopropylmethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-formylpyrazolo[1,5-a]pyridin-5-yl]-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 88906172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).