N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide

C28H27F4N5O2S — CID 146456345

About N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide (PubChem CID 146456345) has the molecular formula C28H27F4N5O2S and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide
• PubChem CID: 146456345
• Molecular Formula: C28H27F4N5O2S
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.18
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide
• SMILES: [H]/N=c1\sccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C28H27F4N5O2S/c1-3-37-15-21(25(35-37)28(30,31)32)19-10-16(14-36-8-9-40-27(36)33)11-20(12-19)26(38)34-24(17-4-5-17)18-6-7-22(29)23(13-18)39-2/h6-13,15,17,24,33H,3-5,14H2,1-2H3,(H,34,38)/b33-27-/t24-/m0/s1
• InChIKey: ATIXNZXSOBXEAZ-LMQTZDNFSA-N
• XLogP: 6.01
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide (CID 146456345) is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide is [H]/N=c1\sccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide?

The InChIKey is ATIXNZXSOBXEAZ-LMQTZDNFSA-N. The full InChI is InChI=1S/C28H27F4N5O2S/c1-3-37-15-21(25(35-37)28(30,31)32)19-10-16(14-36-8-9-40-27(36)33)11-20(12-19)26(38)34-24(17-4-5-17)18-6-7-22(29)23(13-18)39-2/h6-13,15,17,24,33H,3-5,14H2,1-2H3,(H,34,38)/b33-27-/t24-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide has a molecular weight of 573.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-thiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146456345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).