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

C31H29ClFN5O4 — CID 152790707

IUPACmethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O4/c1-18-22(17-35-38(18)27-8-5-6-23(32)30(27)33)31(41)37-24-7-3-4-9-28(39)36-25-14-19(15-29(40)42-2)10-11-21(25)20-12-13-34-26(24)16-20/h5-6,8,10-14,16-17,24H,3-4,7,9,15H2,1-2H3,(H,36,39)(H,37,41)/t24-/m0/s1
InChIKeySHHBXRDJQXJIPP-DEOSSOPVSA-N
MW590.06 g/mol
LogP5.73
Rot. Bonds5

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

methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 152790707) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID152790707
Molecular FormulaC31H29ClFN5O4
Molecular Weight590.06 g/mol
Exact Mass589.19
IUPAC Namemethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O4/c1-18-22(17-35-38(18)27-8-5-6-23(32)30(27)33)31(41)37-24-7-3-4-9-28(39)36-25-14-19(15-29(40)42-2)10-11-21(25)20-12-13-34-26(24)16-20/h5-6,8,10-14,16-17,24H,3-4,7,9,15H2,1-2H3,(H,36,39)(H,37,41)/t24-/m0/s1
InChIKeySHHBXRDJQXJIPP-DEOSSOPVSA-N
XLogP5.73
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate with MolForge

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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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 152790707) is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.
What is the InChIKey of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is SHHBXRDJQXJIPP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-18-22(17-35-38(18)27-8-5-6-23(32)30(27)33)31(41)37-24-7-3-4-9-28(39)36-25-14-19(15-29(40)42-2)10-11-21(25)20-12-13-34-26(24)16-20/h5-6,8,10-14,16-17,24H,3-4,7,9,15H2,1-2H3,(H,36,39)(H,37,41)/t24-/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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 590.06 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 152790707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).