1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H19ClF3N5O3S — CID 59022722

About 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022722) has the molecular formula C21H19ClF3N5O3S and a molecular weight of 513.93 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59022722
• Molecular Formula: C21H19ClF3N5O3S
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.08
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CNC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)sc2c1CCC(OC)C2
• InChI: InChI=1S/C21H19ClF3N5O3S/c1-26-19(32)16-11-6-5-10(33-2)8-14(11)34-20(16)28-18(31)13-9-15(21(23,24)25)29-30(13)17-12(22)4-3-7-27-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,26,32)(H,28,31)
• InChIKey: VAXCZVPGOIVULF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022722) is 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)sc2c1CCC(OC)C2.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is VAXCZVPGOIVULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S/c1-26-19(32)16-11-6-5-10(33-2)8-14(11)34-20(16)28-18(31)13-9-15(21(23,24)25)29-30(13)17-12(22)4-3-7-27-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,26,32)(H,28,31).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 513.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).