5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C19H17ClF3N5O — CID 135193013

IUPAC5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C(F)F)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C19H17ClF3N5O/c1-29-16-5-3-13(9-24-16)28-18(17(22)23)25-26-19(28)27-7-6-11(10-27)14-4-2-12(21)8-15(14)20/h2-5,8-9,11,17H,6-7,10H2,1H3
InChIKeyRVXPLQVKZANGJY-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.39
Rot. Bonds5

About 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 135193013) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID135193013
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C(F)F)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C19H17ClF3N5O/c1-29-16-5-3-13(9-24-16)28-18(17(22)23)25-26-19(28)27-7-6-11(10-27)14-4-2-12(21)8-15(14)20/h2-5,8-9,11,17H,6-7,10H2,1H3
InChIKeyRVXPLQVKZANGJY-UHFFFAOYSA-N
XLogP4.39
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 135193013) is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C(F)F)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is RVXPLQVKZANGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-29-16-5-3-13(9-24-16)28-18(17(22)23)25-26-19(28)27-7-6-11(10-27)14-4-2-12(21)8-15(14)20/h2-5,8-9,11,17H,6-7,10H2,1H3.
What are the key properties of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 423.83 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 135193013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).