7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide

C24H17Cl2F3N6O2S — CID 15951502

About 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide

7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide (PubChem CID 15951502) has the molecular formula C24H17Cl2F3N6O2S and a molecular weight of 581.41 g/mol. Its IUPAC name is 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide
• PubChem CID: 15951502
• Molecular Formula: C24H17Cl2F3N6O2S
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.05
• IUPAC Name: 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide
• SMILES: O=C(NC1(C2CC2)CC1)c1cc2ncsc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H17Cl2F3N6O2S/c25-13-2-1-7-30-20(13)35-15(9-16(34-35)24(27,28)29)22(37)32-18-12(8-14-19(17(18)26)38-10-31-14)21(36)33-23(5-6-23)11-3-4-11/h1-2,7-11H,3-6H2,(H,32,37)(H,33,36)
• InChIKey: BSFXIUXQZUFGCA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide?

The IUPAC name of 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide (CID 15951502) is 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide.

What is the SMILES notation for 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide?

The canonical SMILES for 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide is O=C(NC1(C2CC2)CC1)c1cc2ncsc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide?

The InChIKey is BSFXIUXQZUFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N6O2S/c25-13-2-1-7-30-20(13)35-15(9-16(34-35)24(27,28)29)22(37)32-18-12(8-14-19(17(18)26)38-10-31-14)21(36)33-23(5-6-23)11-3-4-11/h1-2,7-11H,3-6H2,(H,32,37)(H,33,36).

What are the key properties of 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide?

7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide has a molecular weight of 581.41 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-N-(1-cyclopropylcyclopropyl)-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 15951502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).