1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C38H32F3N5O — CID 162618270

IUPAC1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1C=CC(C#N)=CC1n1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(NCC2CC2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C38H32F3N5O/c1-23-13-14-25(21-42)17-33(23)46-34(20-35(45-46)38(39,40)41)37(47)44-28-9-6-8-27(18-28)36(43-22-24-15-16-24)32-19-26-7-2-3-10-29(26)30-11-4-5-12-31(30)32/h2-14,17-20,23-24,33,36,43H,15-16,22H2,1H3,(H,44,47)
InChIKeyFEEGQUOZOCUHBZ-UHFFFAOYSA-N
MW631.70 g/mol
LogP8.75
Rot. Bonds8

About 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162618270) has the molecular formula C38H32F3N5O and a molecular weight of 631.70 g/mol. Its IUPAC name is 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID162618270
Molecular FormulaC38H32F3N5O
Molecular Weight631.70 g/mol
Exact Mass631.26
IUPAC Name1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1C=CC(C#N)=CC1n1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(NCC2CC2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C38H32F3N5O/c1-23-13-14-25(21-42)17-33(23)46-34(20-35(45-46)38(39,40)41)37(47)44-28-9-6-8-27(18-28)36(43-22-24-15-16-24)32-19-26-7-2-3-10-29(26)30-11-4-5-12-31(30)32/h2-14,17-20,23-24,33,36,43H,15-16,22H2,1H3,(H,44,47)
InChIKeyFEEGQUOZOCUHBZ-UHFFFAOYSA-N
XLogP8.75
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 58.75
H-Bond Donors ≤ 52
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-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162618270) is 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1C=CC(C#N)=CC1n1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(NCC2CC2)c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FEEGQUOZOCUHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N5O/c1-23-13-14-25(21-42)17-33(23)46-34(20-35(45-46)38(39,40)41)37(47)44-28-9-6-8-27(18-28)36(43-22-24-15-16-24)32-19-26-7-2-3-10-29(26)30-11-4-5-12-31(30)32/h2-14,17-20,23-24,33,36,43H,15-16,22H2,1H3,(H,44,47).
What are the key properties of 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162618270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).