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

C19H16ClF4N5O — CID 142391757

IUPAC5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(N3CCC(c4ccc(F)cc4Cl)C3)nnc2C(F)(F)F)cn1
InChIInChI=1S/C19H16ClF4N5O/c1-30-16-5-3-13(9-25-16)29-17(19(22,23)24)26-27-18(29)28-7-6-11(10-28)14-4-2-12(21)8-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyRVSHYJCLMLFDDG-UHFFFAOYSA-N
MW441.82 g/mol
LogP4.48
Rot. Bonds4

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

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 142391757) has the molecular formula C19H16ClF4N5O and a molecular weight of 441.82 g/mol. Its IUPAC name is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID142391757
Molecular FormulaC19H16ClF4N5O
Molecular Weight441.82 g/mol
Exact Mass441.10
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(N3CCC(c4ccc(F)cc4Cl)C3)nnc2C(F)(F)F)cn1
InChIInChI=1S/C19H16ClF4N5O/c1-30-16-5-3-13(9-25-16)29-17(19(22,23)24)26-27-18(29)28-7-6-11(10-28)14-4-2-12(21)8-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyRVSHYJCLMLFDDG-UHFFFAOYSA-N
XLogP4.48
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192937
3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
CID 142391793
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxy-3-pyridinyl)-5-(oxan-4-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192948
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxy-3-pyridinyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192980
5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-N-methyl-1,2,4-triazol-3-amine
CID 150904203
[5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methanamine
CID 135177595
5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192931
5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 147490798
3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
CID 162608392
3-(2-chloro-4-fluorophenyl)-1-hydroxypyrrolidine
CID 67175533

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 142391757) is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(N3CCC(c4ccc(F)cc4Cl)C3)nnc2C(F)(F)F)cn1.
What is the InChIKey of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is RVSHYJCLMLFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O/c1-30-16-5-3-13(9-25-16)29-17(19(22,23)24)26-27-18(29)28-7-6-11(10-28)14-4-2-12(21)8-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 441.82 g/mol, XLogP of 4.48, 4 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-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 142391757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).