N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide

C25H30ClFN6O2S — CID 59001433

About N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide

N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide (PubChem CID 59001433) has the molecular formula C25H30ClFN6O2S and a molecular weight of 533.07 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide
• PubChem CID: 59001433
• Molecular Formula: C25H30ClFN6O2S
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide
• SMILES: CC(C)(C)n1nc(C(=O)N2CCC[C@H]2CN2CCCC2)c2sc(NC(=O)c3ccc(F)cc3Cl)nc21
• InChI: InChI=1S/C25H30ClFN6O2S/c1-25(2,3)33-21-20(36-24(28-21)29-22(34)17-9-8-15(27)13-18(17)26)19(30-33)23(35)32-12-6-7-16(32)14-31-10-4-5-11-31/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,28,29,34)/t16-/m0/s1
• InChIKey: WCGLHAIOIXBDBP-INIZCTEOSA-N
• XLogP: 4.99
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide?

The IUPAC name of N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide (CID 59001433) is N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide.

What is the SMILES notation for N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide?

The canonical SMILES for N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide is CC(C)(C)n1nc(C(=O)N2CCC[C@H]2CN2CCCC2)c2sc(NC(=O)c3ccc(F)cc3Cl)nc21.

What is the InChIKey of N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide?

The InChIKey is WCGLHAIOIXBDBP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30ClFN6O2S/c1-25(2,3)33-21-20(36-24(28-21)29-22(34)17-9-8-15(27)13-18(17)26)19(30-33)23(35)32-12-6-7-16(32)14-31-10-4-5-11-31/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,28,29,34)/t16-/m0/s1.

What are the key properties of N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide?

N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide has a molecular weight of 533.07 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 59001433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).