(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide

C30H28F3N5O — CID 56680500

IUPAC(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
SMILESNCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C30H28F3N5O/c31-30(32,33)28-18-27(21-10-15-25-20(17-21)9-8-19-5-1-2-6-24(19)25)38(37-28)23-13-11-22(12-14-23)36-29(39)26(35)7-3-4-16-34/h1-2,5-6,8-15,17-18,26H,3-4,7,16,34-35H2,(H,36,39)/t26-/m1/s1
InChIKeyADNFGSAOZGWBEK-AREMUKBSSA-N
MW531.58 g/mol
LogP6.26
Rot. Bonds8

About (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide

(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide (PubChem CID 56680500) has the molecular formula C30H28F3N5O and a molecular weight of 531.58 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide.

Molecular Properties

Compound Name(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
PubChem CID56680500
Molecular FormulaC30H28F3N5O
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Name(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
SMILESNCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C30H28F3N5O/c31-30(32,33)28-18-27(21-10-15-25-20(17-21)9-8-19-5-1-2-6-24(19)25)38(37-28)23-13-11-22(12-14-23)36-29(39)26(35)7-3-4-16-34/h1-2,5-6,8-15,17-18,26H,3-4,7,16,34-35H2,(H,36,39)/t26-/m1/s1
InChIKeyADNFGSAOZGWBEK-AREMUKBSSA-N
XLogP6.26
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide?
The IUPAC name of (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide (CID 56680500) is (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide.
What is the SMILES notation for (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide?
The canonical SMILES for (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide is NCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide?
The InChIKey is ADNFGSAOZGWBEK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28F3N5O/c31-30(32,33)28-18-27(21-10-15-25-20(17-21)9-8-19-5-1-2-6-24(19)25)38(37-28)23-13-11-22(12-14-23)36-29(39)26(35)7-3-4-16-34/h1-2,5-6,8-15,17-18,26H,3-4,7,16,34-35H2,(H,36,39)/t26-/m1/s1.
What are the key properties of (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide?
(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide has a molecular weight of 531.58 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide is sourced from PubChem (CID 56680500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).