1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C37H32F3N5O — CID 126665609

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C37H32F3N5O/c38-37(39,40)34-20-33(45(44-34)28-11-5-7-24(17-28)21-41)36(46)43-27-10-6-9-26(18-27)35(42-22-23-15-16-23)32-19-25-8-1-2-12-29(25)30-13-3-4-14-31(30)32/h1-14,17-20,23,35,42H,15-16,21-22,41H2,(H,43,46)
InChIKeyOZXXGJIBGVGMMV-UHFFFAOYSA-N
MW619.69 g/mol
LogP8.00
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665609) has the molecular formula C37H32F3N5O and a molecular weight of 619.69 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665609
Molecular FormulaC37H32F3N5O
Molecular Weight619.69 g/mol
Exact Mass619.26
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C37H32F3N5O/c38-37(39,40)34-20-33(45(44-34)28-11-5-7-24(17-28)21-41)36(46)43-27-10-6-9-26(18-27)35(42-22-23-15-16-23)32-19-25-8-1-2-12-29(25)30-13-3-4-14-31(30)32/h1-14,17-20,23,35,42H,15-16,21-22,41H2,(H,43,46)
InChIKeyOZXXGJIBGVGMMV-UHFFFAOYSA-N
XLogP8.00
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665609) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cc4ccccc4c4ccccc34)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OZXXGJIBGVGMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O/c38-37(39,40)34-20-33(45(44-34)28-11-5-7-24(17-28)21-41)36(46)43-27-10-6-9-26(18-27)35(42-22-23-15-16-23)32-19-25-8-1-2-12-29(25)30-13-3-4-14-31(30)32/h1-14,17-20,23,35,42H,15-16,21-22,41H2,(H,43,46).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 619.69 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).