N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C27H28FN5O3S — CID 66784959

About N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 66784959) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
• PubChem CID: 66784959
• Molecular Formula: C27H28FN5O3S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
• SMILES: CC(C)(NC(=O)c1cc2c(NC(=O)c3ccc(CN4CCOCC4)cc3)[nH]nc2s1)c1ccc(F)cc1
• InChI: InChI=1S/C27H28FN5O3S/c1-27(2,19-7-9-20(28)10-8-19)30-25(35)22-15-21-23(31-32-26(21)37-22)29-24(34)18-5-3-17(4-6-18)16-33-11-13-36-14-12-33/h3-10,15H,11-14,16H2,1-2H3,(H,30,35)(H2,29,31,32,34)
• InChIKey: HIKLUMNBHCHLSR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 66784959) is N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is CC(C)(NC(=O)c1cc2c(NC(=O)c3ccc(CN4CCOCC4)cc3)[nH]nc2s1)c1ccc(F)cc1.

What is the InChIKey of N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The InChIKey is HIKLUMNBHCHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-27(2,19-7-9-20(28)10-8-19)30-25(35)22-15-21-23(31-32-26(21)37-22)29-24(34)18-5-3-17(4-6-18)16-33-11-13-36-14-12-33/h3-10,15H,11-14,16H2,1-2H3,(H,30,35)(H2,29,31,32,34).

What are the key properties of N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?

N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 66784959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).