[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

C20H19F2N5O2 — CID 134809001

IUPAC[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccc(F)c(F)c2)n1-c1cccnc1
InChIInChI=1S/C20H19F2N5O2/c1-13-4-3-9-26(13)20(28)19-25-24-18(27(19)14-5-2-8-23-11-14)12-29-15-6-7-16(21)17(22)10-15/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1
InChIKeyMDCNTVHYWYQSLV-ZDUSSCGKSA-N
MW399.40 g/mol
LogP3.14
Rot. Bonds5

About [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 134809001) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID134809001
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccc(F)c(F)c2)n1-c1cccnc1
InChIInChI=1S/C20H19F2N5O2/c1-13-4-3-9-26(13)20(28)19-25-24-18(27(19)14-5-2-8-23-11-14)12-29-15-6-7-16(21)17(22)10-15/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1
InChIKeyMDCNTVHYWYQSLV-ZDUSSCGKSA-N
XLogP3.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-2-methoxy-5-(3-(methoxymethyl)-5-(3-(o-tolyloxy)pyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225082
2-methoxy-5-(3-methyl-5-(3-phenoxyazetidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225083
6-(5-Fluoro-2-pyridinyl)-2-(phenoxymethyl)imidazo[1,2-c]pyrimidin-5-one
CID 66551179
6-[6-(Dimethylamino)-2-pyridinyl]-2-(phenoxymethyl)imidazo[1,2-c]pyrimidin-5-one
CID 66551571
6-(5-fluoro-6-methyl-pyridin-2-yl)-2-phenoxymethyl-6H-imidazo[1,2-c]pyrimidin-5-one
CID 68290971
2-[4-(2-Ethoxy-phenyl)-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diethyl-acetamide
CID 656177
2-methoxy-5-(3-methyl-5-(4-phenoxypiperidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225023
(R)-2-methoxy-5-(3-methyl-5-(3-phenoxypyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225049
(R)-2-methoxy-5-(3-methyl-5-(3-(o-tolyloxy)pyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225050
(R)-5-(3-(3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225051
(R)-2-methoxy-5-(3-(methoxymethyl)-5-(3-(o-tolyloxy)pyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225079
(R)-5-(3-(3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl)-5-(methoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225080

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 134809001) is [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C[C@H]1CCCN1C(=O)c1nnc(COc2ccc(F)c(F)c2)n1-c1cccnc1.
What is the InChIKey of [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is MDCNTVHYWYQSLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-13-4-3-9-26(13)20(28)19-25-24-18(27(19)14-5-2-8-23-11-14)12-29-15-6-7-16(21)17(22)10-15/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1.
What are the key properties of [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 399.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-difluorophenoxy)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134809001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).