N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide

C24H20BrClN8O2S2 — CID 139231749

About N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide

N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide (PubChem CID 139231749) has the molecular formula C24H20BrClN8O2S2 and a molecular weight of 631.97 g/mol. Its IUPAC name is N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide
• PubChem CID: 139231749
• Molecular Formula: C24H20BrClN8O2S2
• Molecular Weight: 631.97 g/mol
• Exact Mass: 630.00
• IUPAC Name: N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide
• SMILES: Cc1cnc(NC(=O)c2cc(Br)cc(C)c2NC(=O)c2cc(C/S(C)=N/C#N)nn2-c2ncccc2Cl)s1
• InChI: InChI=1S/C24H20BrClN8O2S2/c1-13-7-15(25)8-17(22(35)32-24-29-10-14(2)37-24)20(13)31-23(36)19-9-16(11-38(3)30-12-27)33-34(19)21-18(26)5-4-6-28-21/h4-10H,11H2,1-3H3,(H,31,36)(H,29,32,35)
• InChIKey: IOAXEBOPOGTFMT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide (CID 139231749) is N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide is Cc1cnc(NC(=O)c2cc(Br)cc(C)c2NC(=O)c2cc(C/S(C)=N/C#N)nn2-c2ncccc2Cl)s1.

What is the InChIKey of N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide?

The InChIKey is IOAXEBOPOGTFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN8O2S2/c1-13-7-15(25)8-17(22(35)32-24-29-10-14(2)37-24)20(13)31-23(36)19-9-16(11-38(3)30-12-27)33-34(19)21-18(26)5-4-6-28-21/h4-10H,11H2,1-3H3,(H,31,36)(H,29,32,35).

What are the key properties of N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide?

N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide has a molecular weight of 631.97 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[(N-cyano-S-methylsulfinimidoyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 139231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).