3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C30H33F4N5O — CID 146388304

IUPAC3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILESCCn1cc(-c2cc(C/N=C(\N)CC3CC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C30H33F4N5O/c1-3-39-16-24(28(38-39)30(32,33)34)22-11-19(15-36-26(35)13-18-4-5-18)12-23(14-22)29(40)37-27(20-6-7-20)21-8-9-25(31)17(2)10-21/h8-12,14,16,18,20,27H,3-7,13,15H2,1-2H3,(H2,35,36)(H,37,40)/t27-/m0/s1
InChIKeyWOCQKLHDXWEVLU-MHZLTWQESA-N
MW555.62 g/mol
LogP6.57
Rot. Bonds10

About 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146388304) has the molecular formula C30H33F4N5O and a molecular weight of 555.62 g/mol. Its IUPAC name is 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146388304
Molecular FormulaC30H33F4N5O
Molecular Weight555.62 g/mol
Exact Mass555.26
IUPAC Name3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILESCCn1cc(-c2cc(C/N=C(\N)CC3CC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C30H33F4N5O/c1-3-39-16-24(28(38-39)30(32,33)34)22-11-19(15-36-26(35)13-18-4-5-18)12-23(14-22)29(40)37-27(20-6-7-20)21-8-9-25(31)17(2)10-21/h8-12,14,16,18,20,27H,3-7,13,15H2,1-2H3,(H2,35,36)(H,37,40)/t27-/m0/s1
InChIKeyWOCQKLHDXWEVLU-MHZLTWQESA-N
XLogP6.57
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146388304) is 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is CCn1cc(-c2cc(C/N=C(\N)CC3CC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is WOCQKLHDXWEVLU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33F4N5O/c1-3-39-16-24(28(38-39)30(32,33)34)22-11-19(15-36-26(35)13-18-4-5-18)12-23(14-22)29(40)37-27(20-6-7-20)21-8-9-25(31)17(2)10-21/h8-12,14,16,18,20,27H,3-7,13,15H2,1-2H3,(H2,35,36)(H,37,40)/t27-/m0/s1.
What are the key properties of 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 555.62 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-amino-2-cyclopropylethylidene)amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146388304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).