methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C35H30ClF2N5O4 — CID 139268705

IUPACmethyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C35H30ClF2N5O4/c1-47-35(45)40-26-11-13-28-21-5-4-6-22(15-21)29(7-2-3-8-33(44)41-31(28)17-26)32-14-9-23(20-43(32)46)30-16-25(36)10-12-27(30)24-18-39-42(19-24)34(37)38/h4-6,9-20,29,34H,2-3,7-8H2,1H3,(H,40,45)(H,41,44)/t29-/m0/s1
InChIKeyNLYDCXAJZVAQQJ-LJAQVGFWSA-N
MW658.11 g/mol
LogP8.39
Rot. Bonds5

About methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268705) has the molecular formula C35H30ClF2N5O4 and a molecular weight of 658.11 g/mol. Its IUPAC name is methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268705
Molecular FormulaC35H30ClF2N5O4
Molecular Weight658.11 g/mol
Exact Mass657.20
IUPAC Namemethyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C35H30ClF2N5O4/c1-47-35(45)40-26-11-13-28-21-5-4-6-22(15-21)29(7-2-3-8-33(44)41-31(28)17-26)32-14-9-23(20-43(32)46)30-16-25(36)10-12-27(30)24-18-39-42(19-24)34(37)38/h4-6,9-20,29,34H,2-3,7-8H2,1H3,(H,40,45)(H,41,44)/t29-/m0/s1
InChIKeyNLYDCXAJZVAQQJ-LJAQVGFWSA-N
XLogP8.39
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[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-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268705) is methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[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-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[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-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[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)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is NLYDCXAJZVAQQJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H30ClF2N5O4/c1-47-35(45)40-26-11-13-28-21-5-4-6-22(15-21)29(7-2-3-8-33(44)41-31(28)17-26)32-14-9-23(20-43(32)46)30-16-25(36)10-12-27(30)24-18-39-42(19-24)34(37)38/h4-6,9-20,29,34H,2-3,7-8H2,1H3,(H,40,45)(H,41,44)/t29-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 658.11 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[5-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).