9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C28H20ClF2N9O — CID 167708799

IUPAC9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1[nH]nc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C28H20ClF2N9O/c1-12-15-4-2-13(6-20(15)36-35-12)27-32-10-21(33-27)25-16-8-17(16)28-34-19(9-24(41)40(25)28)18-7-14(29)3-5-23(18)39-11-22(26(30)31)37-38-39/h2-7,9-11,16-17,25-26H,8H2,1H3,(H,32,33)(H,35,36)
InChIKeyGFWBKTCDXUSCMZ-UHFFFAOYSA-N
MW571.98 g/mol
LogP5.36
Rot. Bonds5

About 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167708799) has the molecular formula C28H20ClF2N9O and a molecular weight of 571.98 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167708799
Molecular FormulaC28H20ClF2N9O
Molecular Weight571.98 g/mol
Exact Mass571.14
IUPAC Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1[nH]nc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)[nH]3)ccc12
InChIInChI=1S/C28H20ClF2N9O/c1-12-15-4-2-13(6-20(15)36-35-12)27-32-10-21(33-27)25-16-8-17(16)28-34-19(9-24(41)40(25)28)18-7-14(29)3-5-23(18)39-11-22(26(30)31)37-38-39/h2-7,9-11,16-17,25-26H,8H2,1H3,(H,32,33)(H,35,36)
InChIKeyGFWBKTCDXUSCMZ-UHFFFAOYSA-N
XLogP5.36
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167708799) is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Cc1[nH]nc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)[nH]3)ccc12.
What is the InChIKey of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is GFWBKTCDXUSCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N9O/c1-12-15-4-2-13(6-20(15)36-35-12)27-32-10-21(33-27)25-16-8-17(16)28-34-19(9-24(41)40(25)28)18-7-14(29)3-5-23(18)39-11-22(26(30)31)37-38-39/h2-7,9-11,16-17,25-26H,8H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-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-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 571.98 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167708799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).