methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C29H25ClF2N6O4 — CID 78056981

About methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 78056981) has the molecular formula C29H25ClF2N6O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• PubChem CID: 78056981
• Molecular Formula: C29H25ClF2N6O4
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.16
• IUPAC Name: methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2cnc1F
• InChI: InChI=1S/C29H25ClF2N6O4/c1-42-29(41)35-18-9-10-19-16-11-20(27(32)33-13-16)22(6-2-3-8-25(39)36-23(19)12-18)37-28(40)17-14-34-38(15-17)24-7-4-5-21(30)26(24)31/h4-5,7,9-15,22H,2-3,6,8H2,1H3,(H,35,41)(H,36,39)(H,37,40)
• InChIKey: QDDAVPHKNAJFTJ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 78056981) is methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

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

The canonical SMILES for methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2cnc1F.

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

The InChIKey is QDDAVPHKNAJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O4/c1-42-29(41)35-18-9-10-19-16-11-20(27(32)33-13-16)22(6-2-3-8-25(39)36-23(19)12-18)37-28(40)17-14-34-38(15-17)24-7-4-5-21(30)26(24)31/h4-5,7,9-15,22H,2-3,6,8H2,1H3,(H,35,41)(H,36,39)(H,37,40).

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

methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 595.01 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 78056981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).