methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C29H28ClFN6O4 — CID 158433577

About methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 158433577) has the molecular formula C29H28ClFN6O4 and a molecular weight of 579.03 g/mol. Its IUPAC name is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• PubChem CID: 158433577
• Molecular Formula: C29H28ClFN6O4
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.18
• IUPAC Name: methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
• InChI: InChI=1S/C29H28ClFN6O4/c1-16-19(14-33-37(16)24-8-5-6-20(30)27(24)31)29(40)36-21-7-3-4-9-25(38)34-22-12-17(13-26(39)41-2)10-11-18(22)23-15-32-28(21)35-23/h5-6,8,10-12,14-15,21H,3-4,7,9,13H2,1-2H3,(H,32,35)(H,34,38)(H,36,40)/t21-/m0/s1
• InChIKey: HBYJXMAYOUZTLO-NRFANRHFSA-N
• XLogP: 5.06
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 158433577) is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.

What is the InChIKey of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The InChIKey is HBYJXMAYOUZTLO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28ClFN6O4/c1-16-19(14-33-37(16)24-8-5-6-20(30)27(24)31)29(40)36-21-7-3-4-9-25(38)34-22-12-17(13-26(39)41-2)10-11-18(22)23-15-32-28(21)35-23/h5-6,8,10-12,14-15,21H,3-4,7,9,13H2,1-2H3,(H,32,35)(H,34,38)(H,36,40)/t21-/m0/s1.

What are the key properties of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 579.03 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 158433577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).