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

C29H31F4N5O — CID 146388357

IUPAC3-[[[amino(cyclopropyl)methylidene]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)C3CC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C29H31F4N5O/c1-3-38-15-23(26(37-38)29(31,32)33)21-11-17(14-35-27(34)19-6-7-19)12-22(13-21)28(39)36-25(18-4-5-18)20-8-9-24(30)16(2)10-20/h8-13,15,18-19,25H,3-7,14H2,1-2H3,(H2,34,35)(H,36,39)/t25-/m0/s1
InChIKeyHEHNXNWDOJTUAT-VWLOTQADSA-N
MW541.59 g/mol
LogP6.18
Rot. Bonds9

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

3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146388357) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146388357
Molecular FormulaC29H31F4N5O
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name3-[[[amino(cyclopropyl)methylidene]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)C3CC3)cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C29H31F4N5O/c1-3-38-15-23(26(37-38)29(31,32)33)21-11-17(14-35-27(34)19-6-7-19)12-22(13-21)28(39)36-25(18-4-5-18)20-8-9-24(30)16(2)10-20/h8-13,15,18-19,25H,3-7,14H2,1-2H3,(H2,34,35)(H,36,39)/t25-/m0/s1
InChIKeyHEHNXNWDOJTUAT-VWLOTQADSA-N
XLogP6.18
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.18
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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Related Compounds

CID 155557232
CID 155557232
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 295
CID 146455714
US10844044, Example 338
CID 146455736
US10844044, Example 220
CID 146455752
US10844044, Example 199
CID 146455776
US10844044, Example 165
CID 146455822

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146388357) is 3-[[[amino(cyclopropyl)methylidene]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-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[[[amino(cyclopropyl)methylidene]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)C3CC3)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-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is HEHNXNWDOJTUAT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-3-38-15-23(26(37-38)29(31,32)33)21-11-17(14-35-27(34)19-6-7-19)12-22(13-21)28(39)36-25(18-4-5-18)20-8-9-24(30)16(2)10-20/h8-13,15,18-19,25H,3-7,14H2,1-2H3,(H2,34,35)(H,36,39)/t25-/m0/s1.
What are the key properties of 3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 541.59 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino(cyclopropyl)methylidene]amino]methyl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146388357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).