3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one

C17H17ClF2N4O2 — CID 155301337

IUPAC3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
SMILESCc1cc(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)n(CC(F)F)n1
InChIInChI=1S/C17H17ClF2N4O2/c1-11-4-13(24(22-11)9-16(19)20)8-23(14-5-17(25)26-10-14)7-12-2-3-15(18)21-6-12/h2-6,16H,7-10H2,1H3
InChIKeyPMEGOLPWIDRCMM-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.95
Rot. Bonds7

About 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one (PubChem CID 155301337) has the molecular formula C17H17ClF2N4O2 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
PubChem CID155301337
Molecular FormulaC17H17ClF2N4O2
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
SMILESCc1cc(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)n(CC(F)F)n1
InChIInChI=1S/C17H17ClF2N4O2/c1-11-4-13(24(22-11)9-16(19)20)8-23(14-5-17(25)26-10-14)7-12-2-3-15(18)21-6-12/h2-6,16H,7-10H2,1H3
InChIKeyPMEGOLPWIDRCMM-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one (CID 155301337) is 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one is Cc1cc(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)n(CC(F)F)n1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?
The InChIKey is PMEGOLPWIDRCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2/c1-11-4-13(24(22-11)9-16(19)20)8-23(14-5-17(25)26-10-14)7-12-2-3-15(18)21-6-12/h2-6,16H,7-10H2,1H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one has a molecular weight of 382.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).