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

C27H25F4N5O2S — CID 146456256

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

N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456256) has the molecular formula C27H25F4N5O2S and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146456256
• Molecular Formula: C27H25F4N5O2S
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=c1\sccn1Cc1cc(C(=O)NC(c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C27H25F4N5O2S/c1-35-14-20(24(34-35)27(29,30)31)18-9-15(13-36-7-8-39-26(36)32)10-19(11-18)25(37)33-23(16-3-4-16)17-5-6-21(28)22(12-17)38-2/h5-12,14,16,23,32H,3-4,13H2,1-2H3,(H,33,37)/b32-26-
• InChIKey: FVWZGJJKHQOJDV-FSRJSHLRSA-N
• XLogP: 5.53
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456256) is N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

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

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

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

The InChIKey is FVWZGJJKHQOJDV-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H25F4N5O2S/c1-35-14-20(24(34-35)27(29,30)31)18-9-15(13-36-7-8-39-26(36)32)10-19(11-18)25(37)33-23(16-3-4-16)17-5-6-21(28)22(12-17)38-2/h5-12,14,16,23,32H,3-4,13H2,1-2H3,(H,33,37)/b32-26-.

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

N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 559.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).