1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide

C32H30ClFN8O2 — CID 78056962

About 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide (PubChem CID 78056962) has the molecular formula C32H30ClFN8O2 and a molecular weight of 613.10 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide
• PubChem CID: 78056962
• Molecular Formula: C32H30ClFN8O2
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.22
• IUPAC Name: 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide
• SMILES: Cc1nc(-c2ccc3c(c2)NC(=O)C(C)CCCC(NC(=O)c2cnn(-c4cccc(Cl)c4F)c2C)c2cc-3ccn2)n[nH]1
• InChI: InChI=1S/C32H30ClFN8O2/c1-17-6-4-8-25(38-32(44)23-16-36-42(18(23)2)28-9-5-7-24(33)29(28)34)27-14-20(12-13-35-27)22-11-10-21(15-26(22)39-31(17)43)30-37-19(3)40-41-30/h5,7,9-17,25H,4,6,8H2,1-3H3,(H,38,44)(H,39,43)(H,37,40,41)
• InChIKey: UGMSXNUAZDXXQE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide (CID 78056962) is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide is Cc1nc(-c2ccc3c(c2)NC(=O)C(C)CCCC(NC(=O)c2cnn(-c4cccc(Cl)c4F)c2C)c2cc-3ccn2)n[nH]1.

What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide?

The InChIKey is UGMSXNUAZDXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN8O2/c1-17-6-4-8-25(38-32(44)23-16-36-42(18(23)2)28-9-5-7-24(33)29(28)34)27-14-20(12-13-35-27)22-11-10-21(15-26(22)39-31(17)43)30-37-19(3)40-41-30/h5,7,9-17,25H,4,6,8H2,1-3H3,(H,38,44)(H,39,43)(H,37,40,41).

What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide?

1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide has a molecular weight of 613.10 g/mol, XLogP of 6.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[10-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 78056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).