2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C32H34ClFN6O5 — CID 159080261

IUPAC2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESCOCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C32H34ClFN6O5/c1-18-6-4-8-24(38-32(43)22-16-36-40(19(22)2)27-9-5-7-23(33)29(27)34)30-35-17-26(37-30)21-11-10-20(14-25(21)39-31(18)42)15-28(41)45-13-12-44-3/h5,7,9-11,14,16-18,24H,4,6,8,12-13,15H2,1-3H3,(H,35,37)(H,38,43)(H,39,42)/t18-,24+/m1/s1
InChIKeyKATQECWQBYRLJD-KOSHJBKYSA-N
MW637.11 g/mol
LogP5.33
Rot. Bonds8

About 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 159080261) has the molecular formula C32H34ClFN6O5 and a molecular weight of 637.11 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 Name2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
PubChem CID159080261
Molecular FormulaC32H34ClFN6O5
Molecular Weight637.11 g/mol
Exact Mass636.23
IUPAC Name2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESCOCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C32H34ClFN6O5/c1-18-6-4-8-24(38-32(43)22-16-36-40(19(22)2)27-9-5-7-23(33)29(27)34)30-35-17-26(37-30)21-11-10-20(14-25(21)39-31(18)42)15-28(41)45-13-12-44-3/h5,7,9-11,14,16-18,24H,4,6,8,12-13,15H2,1-3H3,(H,35,37)(H,38,43)(H,39,42)/t18-,24+/m1/s1
InChIKeyKATQECWQBYRLJD-KOSHJBKYSA-N
XLogP5.33
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.11
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate with MolForge

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Related Compounds

US10208068, Example 40
CID 139208763
US10208068, Example 262
CID 90324486
US10208068, Example 41
CID 139208764
2-methoxyethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262947
methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 71262948
methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71262966
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71263007
methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 71263012
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71263018
methyl N-[(14S)-14-[[3-amino-1-(3-chloro-2-fluorophenyl)pyrazole-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]carbamate
CID 71263065
2-methoxyethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78056914
methyl N-[15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 78056915

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 159080261) is 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COCCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 KATQECWQBYRLJD-KOSHJBKYSA-N. The full InChI is InChI=1S/C32H34ClFN6O5/c1-18-6-4-8-24(38-32(43)22-16-36-40(19(22)2)27-9-5-7-23(33)29(27)34)30-35-17-26(37-30)21-11-10-20(14-25(21)39-31(18)42)15-28(41)45-13-12-44-3/h5,7,9-11,14,16-18,24H,4,6,8,12-13,15H2,1-3H3,(H,35,37)(H,38,43)(H,39,42)/t18-,24+/m1/s1.
What are the key properties of 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 637.11 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-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 159080261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).