methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C28H22ClF2N7O4 — CID 134358290

IUPACmethyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)F)nn5)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C28H22ClF2N7O4/c1-42-27(39)33-19-5-2-15(3-6-19)21-12-32-26(34-21)28(40)9-8-16-10-17(13-38(41)24(16)28)20-11-18(29)4-7-23(20)37-14-22(25(30)31)35-36-37/h2-7,10-14,25,40H,8-9H2,1H3,(H,32,34)(H,33,39)
InChIKeyGGJJUFVTSCOQBC-UHFFFAOYSA-N
MW593.98 g/mol
LogP4.91
Rot. Bonds6

About methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 134358290) has the molecular formula C28H22ClF2N7O4 and a molecular weight of 593.98 g/mol. Its IUPAC name is methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID134358290
Molecular FormulaC28H22ClF2N7O4
Molecular Weight593.98 g/mol
Exact Mass593.14
IUPAC Namemethyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)F)nn5)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C28H22ClF2N7O4/c1-42-27(39)33-19-5-2-15(3-6-19)21-12-32-26(34-21)28(40)9-8-16-10-17(13-38(41)24(16)28)20-11-18(29)4-7-23(20)37-14-22(25(30)31)35-36-37/h2-7,10-14,25,40H,8-9H2,1H3,(H,32,34)(H,33,39)
InChIKeyGGJJUFVTSCOQBC-UHFFFAOYSA-N
XLogP4.91
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.98
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 134358290) is methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cc(C(F)F)nn5)c[n+]([O-])c43)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is GGJJUFVTSCOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N7O4/c1-42-27(39)33-19-5-2-15(3-6-19)21-12-32-26(34-21)28(40)9-8-16-10-17(13-38(41)24(16)28)20-11-18(29)4-7-23(20)37-14-22(25(30)31)35-36-37/h2-7,10-14,25,40H,8-9H2,1H3,(H,32,34)(H,33,39).
What are the key properties of methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 593.98 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[3-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 134358290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).