[2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C27H30N6OS — CID 22259160

About [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 22259160) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 22259160
• Molecular Formula: C27H30N6OS
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.22
• IUPAC Name: [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(C)c2n[nH]c(-c3nc(C(=O)N4CCCC4CN4CCCC4)c(-c4cccnc4)s3)c2c1
• InChI: InChI=1S/C27H30N6OS/c1-17-13-18(2)22-21(14-17)23(31-30-22)26-29-24(25(35-26)19-7-5-9-28-15-19)27(34)33-12-6-8-20(33)16-32-10-3-4-11-32/h5,7,9,13-15,20H,3-4,6,8,10-12,16H2,1-2H3,(H,30,31)
• InChIKey: BCFWUQWFFMBFNU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 22259160) is [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1cc(C)c2n[nH]c(-c3nc(C(=O)N4CCCC4CN4CCCC4)c(-c4cccnc4)s3)c2c1.

What is the InChIKey of [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is BCFWUQWFFMBFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-17-13-18(2)22-21(14-17)23(31-30-22)26-29-24(25(35-26)19-7-5-9-28-15-19)27(34)33-12-6-8-20(33)16-32-10-3-4-11-32/h5,7,9,13-15,20H,3-4,6,8,10-12,16H2,1-2H3,(H,30,31).

What are the key properties of [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 486.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5,7-dimethyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 22259160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).