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

C29H21ClF2N8O — CID 167539832

About 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-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)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167539832) has the molecular formula C29H21ClF2N8O and a molecular weight of 570.99 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167539832
• Molecular Formula: C29H21ClF2N8O
• Molecular Weight: 570.99 g/mol
• Exact Mass: 570.15
• IUPAC Name: 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: Cc1[nH]nc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C29H21ClF2N8O/c1-13-17-4-2-14(6-23(17)36-35-13)21-7-15(11-33-21)27-18-9-19(18)29-34-22(10-26(41)40(27)29)20-8-16(30)3-5-25(20)39-12-24(28(31)32)37-38-39/h2-6,8,10-12,18-19,27-28H,7,9H2,1H3,(H,35,36)
• InChIKey: OLUAFFGXSJMRGY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.99
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3H-pyrrol-4-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)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167539832) is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-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)-3H-pyrrol-4-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)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Cc1[nH]nc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is OLUAFFGXSJMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N8O/c1-13-17-4-2-14(6-23(17)36-35-13)21-7-15(11-33-21)27-18-9-19(18)29-34-22(10-26(41)40(27)29)20-8-16(30)3-5-25(20)39-12-24(28(31)32)37-38-39/h2-6,8,10-12,18-19,27-28H,7,9H2,1H3,(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)-3H-pyrrol-4-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)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 570.99 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 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)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).