[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

C19H20Cl2F2N4O3 — CID 86657109

IUPAC[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCON=Cc1cc(Cl)c(OC[C@@H]2CCCN2C(=O)c2cn(C)nc2C(F)F)c(Cl)c1
InChIInChI=1S/C19H20Cl2F2N4O3/c1-26-9-13(16(25-26)18(22)23)19(28)27-5-3-4-12(27)10-30-17-14(20)6-11(7-15(17)21)8-24-29-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyUMRVXWSOUPUFAN-LBPRGKRZSA-N
MW461.30 g/mol
LogP4.33
Rot. Bonds7

About [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 86657109) has the molecular formula C19H20Cl2F2N4O3 and a molecular weight of 461.30 g/mol. Its IUPAC name is [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
PubChem CID86657109
Molecular FormulaC19H20Cl2F2N4O3
Molecular Weight461.30 g/mol
Exact Mass460.09
IUPAC Name[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCON=Cc1cc(Cl)c(OC[C@@H]2CCCN2C(=O)c2cn(C)nc2C(F)F)c(Cl)c1
InChIInChI=1S/C19H20Cl2F2N4O3/c1-26-9-13(16(25-26)18(22)23)19(28)27-5-3-4-12(27)10-30-17-14(20)6-11(7-15(17)21)8-24-29-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyUMRVXWSOUPUFAN-LBPRGKRZSA-N
XLogP4.33
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 71811402
(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
CID 44595546
[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
CID 67335736
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 102811060
(7-chlorothieno[3,2-b]pyridin-2-yl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 22143587
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[4-methyl-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146534932
4-[[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 50846553
4-[[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900710
5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 20738434
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 74249087

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (CID 86657109) is [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is CON=Cc1cc(Cl)c(OC[C@@H]2CCCN2C(=O)c2cn(C)nc2C(F)F)c(Cl)c1.
What is the InChIKey of [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is UMRVXWSOUPUFAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2F2N4O3/c1-26-9-13(16(25-26)18(22)23)19(28)27-5-3-4-12(27)10-30-17-14(20)6-11(7-15(17)21)8-24-29-2/h6-9,12,18H,3-5,10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
[(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 461.30 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2,6-dichloro-4-(methoxyiminomethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 86657109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).