2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide

C52H39F6N9O — CID 159104496

IUPAC2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
SMILESNC/C(N)=N\c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H20F3N5.C26H19F3N4O/c27-26(28,29)24-14-23(34(33-24)20-10-8-19(9-11-20)32-25(31)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H2,31,32);1-14H,15,30H2,(H,31,34)
InChIKeyKDRZQLPOZLZVKV-UHFFFAOYSA-N
MW919.93 g/mol
LogP11.57
Rot. Bonds8

About 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide

2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide (PubChem CID 159104496) has the molecular formula C52H39F6N9O and a molecular weight of 919.93 g/mol. Its IUPAC name is 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
PubChem CID159104496
Molecular FormulaC52H39F6N9O
Molecular Weight919.93 g/mol
Exact Mass919.32
IUPAC Name2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
SMILESNC/C(N)=N\c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H20F3N5.C26H19F3N4O/c27-26(28,29)24-14-23(34(33-24)20-10-8-19(9-11-20)32-25(31)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H2,31,32);1-14H,15,30H2,(H,31,34)
InChIKeyKDRZQLPOZLZVKV-UHFFFAOYSA-N
XLogP11.57
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.93
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-Amino-N-(4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide
CID 10027278
3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56660016
(2S)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
CID 56663472
2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 56663475
2-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
CID 56673859
3-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56666902
2-amino-3-phenyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]propanamide
CID 56670352
(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
CID 56680500
3-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide
CID 56683826
1-[4-[3-(Trifluoromethyl)-5-(2-phenanthrenyl)-1H-pyrazole-1-yl]phenyl]urea
CID 85988543
AR-12 hydrochloride
CID 72942043
[2-Oxo-2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethyl]azanium
CID 40469355

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide (CID 159104496) is 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide is NC/C(N)=N\c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The InChIKey is KDRZQLPOZLZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5.C26H19F3N4O/c27-26(28,29)24-14-23(34(33-24)20-10-8-19(9-11-20)32-25(31)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H2,31,32);1-14H,15,30H2,(H,31,34).
What are the key properties of 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide has a molecular weight of 919.93 g/mol, XLogP of 11.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 159104496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).