9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C32H25ClF2N6O — CID 167542863

IUPAC9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1CCc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C32H25ClF2N6O/c1-16-2-3-18-9-19(5-4-17(18)8-16)20-10-26(36-14-20)30-22-12-23(22)32-37-25(13-29(42)41(30)32)24-11-21(33)6-7-28(24)40-15-27(31(34)35)38-39-40/h4-7,9,11,13-15,22-23,30-31H,1-3,8,10,12H2
InChIKeyIWHQFJNPHPFSKQ-UHFFFAOYSA-N
MW583.04 g/mol
LogP6.67
Rot. Bonds5

About 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167542863) has the molecular formula C32H25ClF2N6O and a molecular weight of 583.04 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167542863
Molecular FormulaC32H25ClF2N6O
Molecular Weight583.04 g/mol
Exact Mass582.17
IUPAC Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1CCc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C32H25ClF2N6O/c1-16-2-3-18-9-19(5-4-17(18)8-16)20-10-26(36-14-20)30-22-12-23(22)32-37-25(13-29(42)41(30)32)24-11-21(33)6-7-28(24)40-15-27(31(34)35)38-39-40/h4-7,9,11,13-15,22-23,30-31H,1-3,8,10,12H2
InChIKeyIWHQFJNPHPFSKQ-UHFFFAOYSA-N
XLogP6.67
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167542863) is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1CCc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1.
What is the InChIKey of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is IWHQFJNPHPFSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N6O/c1-16-2-3-18-9-19(5-4-17(18)8-16)20-10-26(36-14-20)30-22-12-23(22)32-37-25(13-29(42)41(30)32)24-11-21(33)6-7-28(24)40-15-27(31(34)35)38-39-40/h4-7,9,11,13-15,22-23,30-31H,1-3,8,10,12H2.
What are the key properties of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 583.04 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167542863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).