methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C33H31ClFN5O4 — CID 147045426

IUPACmethyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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)C(C)CCC[C@H](N1CCc3nn(-c4cccc(Cl)c4)cc3C1=O)c1cc-2cnc1F
InChIInChI=1S/C33H31ClFN5O4/c1-19-5-3-8-29(39-12-11-27-26(33(39)43)18-40(38-27)23-7-4-6-22(34)16-23)25-15-21(17-36-31(25)35)24-10-9-20(14-30(41)44-2)13-28(24)37-32(19)42/h4,6-7,9-10,13,15-19,29H,3,5,8,11-12,14H2,1-2H3,(H,37,42)/t19?,29-/m0/s1
InChIKeyBAGUJSLUMFBQQW-NEFVBLPJSA-N
MW616.09 g/mol
LogP5.94
Rot. Bonds4

About methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 147045426) has the molecular formula C33H31ClFN5O4 and a molecular weight of 616.09 g/mol. Its IUPAC name is methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID147045426
Molecular FormulaC33H31ClFN5O4
Molecular Weight616.09 g/mol
Exact Mass615.20
IUPAC Namemethyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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)C(C)CCC[C@H](N1CCc3nn(-c4cccc(Cl)c4)cc3C1=O)c1cc-2cnc1F
InChIInChI=1S/C33H31ClFN5O4/c1-19-5-3-8-29(39-12-11-27-26(33(39)43)18-40(38-27)23-7-4-6-22(34)16-23)25-15-21(17-36-31(25)35)24-10-9-20(14-30(41)44-2)13-28(24)37-32(19)42/h4,6-7,9-10,13,15-19,29H,3,5,8,11-12,14H2,1-2H3,(H,37,42)/t19?,29-/m0/s1
InChIKeyBAGUJSLUMFBQQW-NEFVBLPJSA-N
XLogP5.94
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 147045426) is methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-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)C(C)CCC[C@H](N1CCc3nn(-c4cccc(Cl)c4)cc3C1=O)c1cc-2cnc1F.
What is the InChIKey of methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is BAGUJSLUMFBQQW-NEFVBLPJSA-N. The full InChI is InChI=1S/C33H31ClFN5O4/c1-19-5-3-8-29(39-12-11-27-26(33(39)43)18-40(38-27)23-7-4-6-22(34)16-23)25-15-21(17-36-31(25)35)24-10-9-20(14-30(41)44-2)13-28(24)37-32(19)42/h4,6-7,9-10,13,15-19,29H,3,5,8,11-12,14H2,1-2H3,(H,37,42)/t19?,29-/m0/s1.
What are the key properties of methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 616.09 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 147045426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).