3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine

C26H22F3N5O — CID 130394394

IUPAC3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine
SMILESCc1cccnc1N/N=C/c1ccc2c(ccc3c(C4C=CC(OC(F)(F)F)=CC4)n(C)nc32)c1
InChIInChI=1S/C26H22F3N5O/c1-16-4-3-13-30-25(16)32-31-15-17-5-11-21-19(14-17)8-12-22-23(21)33-34(2)24(22)18-6-9-20(10-7-18)35-26(27,28)29/h3-6,8-15,18H,7H2,1-2H3,(H,30,32)/b31-15+
InChIKeyQNWWOOLCNXQXMQ-IBBHUPRXSA-N
MW477.49 g/mol
LogP6.34
Rot. Bonds5

About 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine

3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine (PubChem CID 130394394) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine
PubChem CID130394394
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine
SMILESCc1cccnc1N/N=C/c1ccc2c(ccc3c(C4C=CC(OC(F)(F)F)=CC4)n(C)nc32)c1
InChIInChI=1S/C26H22F3N5O/c1-16-4-3-13-30-25(16)32-31-15-17-5-11-21-19(14-17)8-12-22-23(21)33-34(2)24(22)18-6-9-20(10-7-18)35-26(27,28)29/h3-6,8-15,18H,7H2,1-2H3,(H,30,32)/b31-15+
InChIKeyQNWWOOLCNXQXMQ-IBBHUPRXSA-N
XLogP6.34
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine (CID 130394394) is 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine is Cc1cccnc1N/N=C/c1ccc2c(ccc3c(C4C=CC(OC(F)(F)F)=CC4)n(C)nc32)c1.
What is the InChIKey of 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine?
The InChIKey is QNWWOOLCNXQXMQ-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-16-4-3-13-30-25(16)32-31-15-17-5-11-21-19(14-17)8-12-22-23(21)33-34(2)24(22)18-6-9-20(10-7-18)35-26(27,28)29/h3-6,8-15,18H,7H2,1-2H3,(H,30,32)/b31-15+.
What are the key properties of 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine?
3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine has a molecular weight of 477.49 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-[2-methyl-3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[g]indazol-7-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 130394394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).