5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C23H16ClF5N10O — CID 175858253

IUPAC5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1(F)F)n1cc(-c2cn(C(F)F)nn2)cn1
InChIInChI=1S/C23H16ClF5N10O/c24-15-2-4-18(38-11-30-33-35-38)20(21(15)25)12-1-3-17(39(40)9-12)19(5-14-6-23(14,28)29)36-8-13(7-31-36)16-10-37(22(26)27)34-32-16/h1-4,7-11,14,19,22H,5-6H2/t14?,19-/m0/s1
InChIKeyJLDPHISWDKTOIO-PKDNWHCCSA-N
MW578.89 g/mol
LogP4.24
Rot. Bonds8

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 175858253) has the molecular formula C23H16ClF5N10O and a molecular weight of 578.89 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
PubChem CID175858253
Molecular FormulaC23H16ClF5N10O
Molecular Weight578.89 g/mol
Exact Mass578.11
IUPAC Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1(F)F)n1cc(-c2cn(C(F)F)nn2)cn1
InChIInChI=1S/C23H16ClF5N10O/c24-15-2-4-18(38-11-30-33-35-38)20(21(15)25)12-1-3-17(39(40)9-12)19(5-14-6-23(14,28)29)36-8-13(7-31-36)16-10-37(22(26)27)34-32-16/h1-4,7-11,14,19,22H,5-6H2/t14?,19-/m0/s1
InChIKeyJLDPHISWDKTOIO-PKDNWHCCSA-N
XLogP4.24
TPSA119.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 175858253) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1(F)F)n1cc(-c2cn(C(F)F)nn2)cn1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The InChIKey is JLDPHISWDKTOIO-PKDNWHCCSA-N. The full InChI is InChI=1S/C23H16ClF5N10O/c24-15-2-4-18(38-11-30-33-35-38)20(21(15)25)12-1-3-17(39(40)9-12)19(5-14-6-23(14,28)29)36-8-13(7-31-36)16-10-37(22(26)27)34-32-16/h1-4,7-11,14,19,22H,5-6H2/t14?,19-/m0/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 578.89 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-(2,2-difluorocyclopropyl)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 175858253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).