N-[(S)-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 146456255

IUPACN-[(S)-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)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=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-/t23-/m0/s1
InChIKeyFVWZGJJKHQOJDV-HFBYFEGMSA-N
MW559.59 g/mol
LogP5.53
Rot. Bonds8

About N-[(S)-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-[(S)-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 146456255) has the molecular formula C27H25F4N5O2S and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[(S)-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 NameN-[(S)-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 CID146456255
Molecular FormulaC27H25F4N5O2S
Molecular Weight559.59 g/mol
Exact Mass559.17
IUPAC NameN-[(S)-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)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=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-/t23-/m0/s1
InChIKeyFVWZGJJKHQOJDV-HFBYFEGMSA-N
XLogP5.53
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-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-[(S)-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 146456255) is N-[(S)-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-[(S)-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-[(S)-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)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-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-HFBYFEGMSA-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-/t23-/m0/s1.
What are the key properties of N-[(S)-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-[(S)-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-[(S)-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 146456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).