methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C29H27ClFN7O4 — CID 71262979

About methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 71262979) has the molecular formula C29H27ClFN7O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• PubChem CID: 71262979
• Molecular Formula: C29H27ClFN7O4
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.18
• IUPAC Name: methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[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)C(C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2cnn1
• InChI: InChI=1S/C29H27ClFN7O4/c1-16-5-3-7-22(35-28(40)18-14-33-38(15-18)25-8-4-6-21(30)26(25)31)24-11-17(13-32-37-24)20-10-9-19(34-29(41)42-2)12-23(20)36-27(16)39/h4,6,8-16,22H,3,5,7H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)/t16?,22-/m0/s1
• InChIKey: MZTZWYIWOBQVFL-XLDIYJRPSA-N
• XLogP: 5.53
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 71262979) is methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[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-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[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)C(C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2cnn1.

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

The InChIKey is MZTZWYIWOBQVFL-XLDIYJRPSA-N. The full InChI is InChI=1S/C29H27ClFN7O4/c1-16-5-3-7-22(35-28(40)18-14-33-38(15-18)25-8-4-6-21(30)26(25)31)24-11-17(13-32-37-24)20-10-9-19(34-29(41)42-2)12-23(20)36-27(16)39/h4,6,8-16,22H,3,5,7H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)/t16?,22-/m0/s1.

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

methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 592.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 71262979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).