N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

C28H28FN5O2S — CID 25118579

About N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (PubChem CID 25118579) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
• PubChem CID: 25118579
• Molecular Formula: C28H28FN5O2S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C28H28FN5O2S/c1-33-22-8-3-2-7-21(22)23(32-33)26(35)30-16-20-6-4-5-15-34(20)28(36)24-25(17-11-13-19(29)14-12-17)37-27(31-24)18-9-10-18/h2-3,7-8,11-14,18,20H,4-6,9-10,15-16H2,1H3,(H,30,35)/t20-/m0/s1
• InChIKey: VVHUVQNLVXBUAE-FQEVSTJZSA-N
• XLogP: 5.14
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (CID 25118579) is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The InChIKey is VVHUVQNLVXBUAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-33-22-8-3-2-7-21(22)23(32-33)26(35)30-16-20-6-4-5-15-34(20)28(36)24-25(17-11-13-19(29)14-12-17)37-27(31-24)18-9-10-18/h2-3,7-8,11-14,18,20H,4-6,9-10,15-16H2,1H3,(H,30,35)/t20-/m0/s1.

What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 25118579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).