(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine

C25H19Cl2F4N11O — CID 167422901

IUPAC(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine
SMILESCn1nnc(F)c1-c1cnn([C@@H](C/C(N)=C/C=N/C(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C25H19Cl2F4N11O/c1-39-23(24(29)36-37-39)14-9-34-40(10-14)19(8-15(32)6-7-33-25(30)31)17-4-2-13(11-42(17)43)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-7,9-12,19,25H,8,32H2,1H3/b15-6-,33-7+/t19-/m0/s1
InChIKeyMKPORUMVCSEQHZ-ROYCSDLPSA-N
MW636.40 g/mol
LogP4.26
Rot. Bonds9

About (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine

(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine (PubChem CID 167422901) has the molecular formula C25H19Cl2F4N11O and a molecular weight of 636.40 g/mol. Its IUPAC name is (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine.

Molecular Properties

Compound Name(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine
PubChem CID167422901
Molecular FormulaC25H19Cl2F4N11O
Molecular Weight636.40 g/mol
Exact Mass635.11
IUPAC Name(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine
SMILESCn1nnc(F)c1-c1cnn([C@@H](C/C(N)=C/C=N/C(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C25H19Cl2F4N11O/c1-39-23(24(29)36-37-39)14-9-34-40(10-14)19(8-15(32)6-7-33-25(30)31)17-4-2-13(11-42(17)43)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-7,9-12,19,25H,8,32H2,1H3/b15-6-,33-7+/t19-/m0/s1
InChIKeyMKPORUMVCSEQHZ-ROYCSDLPSA-N
XLogP4.26
TPSA144.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine?
The IUPAC name of (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine (CID 167422901) is (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine.
What is the SMILES notation for (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine?
The canonical SMILES for (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine is Cn1nnc(F)c1-c1cnn([C@@H](C/C(N)=C/C=N/C(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine?
The InChIKey is MKPORUMVCSEQHZ-ROYCSDLPSA-N. The full InChI is InChI=1S/C25H19Cl2F4N11O/c1-39-23(24(29)36-37-39)14-9-34-40(10-14)19(8-15(32)6-7-33-25(30)31)17-4-2-13(11-42(17)43)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-7,9-12,19,25H,8,32H2,1H3/b15-6-,33-7+/t19-/m0/s1.
What are the key properties of (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine?
(Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine has a molecular weight of 636.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1E,5S)-5-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-(difluoromethylimino)-5-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]pent-2-en-3-amine is sourced from PubChem (CID 167422901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).