2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C31H25F2N5O2S3 — CID 139473373

About 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 139473373) has the molecular formula C31H25F2N5O2S3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 139473373
• Molecular Formula: C31H25F2N5O2S3
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.11
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(N)=O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)ccc2F)s1
• InChI: InChI=1S/C31H25F2N5O2S3/c1-17-2-8-22(42-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(43(35)40)25(33)13-19)27(14-18-3-4-18)38(37-29)31-36-26(16-41-31)30(34)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14,35H2,1H3,(H2,34,39)
• InChIKey: CCTNIEVFQAZYSS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 139473373) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(N)=O)cs4)c(CC4CC4)c3Cc3ccc(S(N)=O)c(F)c3)ccc2F)s1.

What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is CCTNIEVFQAZYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O2S3/c1-17-2-8-22(42-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(43(35)40)25(33)13-19)27(14-18-3-4-18)38(37-29)31-36-26(16-41-31)30(34)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14,35H2,1H3,(H2,34,39).

What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139473373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).