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

C27H26FN5O2S — CID 25117509

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

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide (PubChem CID 25117509) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide
• PubChem CID: 25117509
• Molecular Formula: C27H26FN5O2S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NC[C@@H]2CCCN2C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C27H26FN5O2S/c1-32-21-7-3-2-6-20(21)22(31-32)25(34)29-15-19-5-4-14-33(19)27(35)23-24(16-10-12-18(28)13-11-16)36-26(30-23)17-8-9-17/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,29,34)/t19-/m0/s1
• InChIKey: NUYOMXCMNSCRDY-IBGZPJMESA-N
• XLogP: 4.75
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.75
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]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide (CID 25117509) is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-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]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NC[C@@H]2CCCN2C(=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]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide?

The InChIKey is NUYOMXCMNSCRDY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-32-21-7-3-2-6-20(21)22(31-32)25(34)29-15-19-5-4-14-33(19)27(35)23-24(16-10-12-18(28)13-11-16)36-26(30-23)17-8-9-17/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,29,34)/t19-/m0/s1.

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

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.75, 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]pyrrolidin-2-yl]methyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 25117509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).