5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

C25H17Cl2F4N11 — CID 167422692

IUPAC5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCn1nnc(F)c1-c1cnn([C@H](Cc2cnn(C(F)F)c2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1
InChIInChI=1S/C25H17Cl2F4N11/c1-39-23(24(29)36-37-39)15-9-34-40(11-15)19(6-13-7-33-42(10-13)25(30)31)17-4-2-14(8-32-17)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-5,7-12,19,25H,6H2,1H3/t19-/m1/s1
InChIKeyIWPSSAWHSDNBTE-LJQANCHMSA-N
MW618.39 g/mol
LogP5.33
Rot. Bonds8

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 167422692) has the molecular formula C25H17Cl2F4N11 and a molecular weight of 618.39 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
PubChem CID167422692
Molecular FormulaC25H17Cl2F4N11
Molecular Weight618.39 g/mol
Exact Mass617.10
IUPAC Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCn1nnc(F)c1-c1cnn([C@H](Cc2cnn(C(F)F)c2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1
InChIInChI=1S/C25H17Cl2F4N11/c1-39-23(24(29)36-37-39)15-9-34-40(11-15)19(6-13-7-33-42(10-13)25(30)31)17-4-2-14(8-32-17)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-5,7-12,19,25H,6H2,1H3/t19-/m1/s1
InChIKeyIWPSSAWHSDNBTE-LJQANCHMSA-N
XLogP5.33
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (CID 167422692) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is Cn1nnc(F)c1-c1cnn([C@H](Cc2cnn(C(F)F)c2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cn2)c1.
What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
The InChIKey is IWPSSAWHSDNBTE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H17Cl2F4N11/c1-39-23(24(29)36-37-39)15-9-34-40(11-15)19(6-13-7-33-42(10-13)25(30)31)17-4-2-14(8-32-17)21-18(5-3-16(26)22(21)28)41-12-20(27)35-38-41/h2-5,7-12,19,25H,6H2,1H3/t19-/m1/s1.
What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?
5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 618.39 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 167422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).