2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

C24H26ClFN6O2S — CID 89321055

About 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (PubChem CID 89321055) has the molecular formula C24H26ClFN6O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• PubChem CID: 89321055
• Molecular Formula: C24H26ClFN6O2S
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• SMILES: C=C(C)n1nc(C(=O)N2CCC[C@H]2CN2CCCC2)c2sc(NC(=O)c3ccc(F)cc3Cl)nc21
• InChI: InChI=1S/C24H26ClFN6O2S/c1-14(2)32-21-20(35-24(27-21)28-22(33)17-8-7-15(26)12-18(17)25)19(29-32)23(34)31-11-5-6-16(31)13-30-9-3-4-10-30/h7-8,12,16H,1,3-6,9-11,13H2,2H3,(H,27,28,33)/t16-/m0/s1
• InChIKey: FBWLYLNJKJYMPG-INIZCTEOSA-N
• XLogP: 4.73
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (CID 89321055) is 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

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

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

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

The InChIKey is FBWLYLNJKJYMPG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26ClFN6O2S/c1-14(2)32-21-20(35-24(27-21)28-22(33)17-8-7-15(26)12-18(17)25)19(29-32)23(34)31-11-5-6-16(31)13-30-9-3-4-10-30/h7-8,12,16H,1,3-6,9-11,13H2,2H3,(H,27,28,33)/t16-/m0/s1.

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

2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide has a molecular weight of 517.03 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is sourced from PubChem (CID 89321055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).