methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C19H16Cl2F2N4O4 — CID 121371008

IUPACmethyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CCC(O)(Cl)Cl)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C19H16Cl2F2N4O4/c1-31-18(29)11-8-14-10(9-27(26-14)6-5-19(20,21)30)7-15(11)25-17(28)13-4-2-3-12(24-13)16(22)23/h2-4,7-9,16,30H,5-6H2,1H3,(H,25,28)
InChIKeyWOGKAKIQFMGIHX-UHFFFAOYSA-N
MW473.26 g/mol
LogP3.92
Rot. Bonds7

About methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 121371008) has the molecular formula C19H16Cl2F2N4O4 and a molecular weight of 473.26 g/mol. Its IUPAC name is methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID121371008
Molecular FormulaC19H16Cl2F2N4O4
Molecular Weight473.26 g/mol
Exact Mass472.05
IUPAC Namemethyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CCC(O)(Cl)Cl)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C19H16Cl2F2N4O4/c1-31-18(29)11-8-14-10(9-27(26-14)6-5-19(20,21)30)7-15(11)25-17(28)13-4-2-3-12(24-13)16(22)23/h2-4,7-9,16,30H,5-6H2,1H3,(H,25,28)
InChIKeyWOGKAKIQFMGIHX-UHFFFAOYSA-N
XLogP3.92
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 121371008) is methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(CCC(O)(Cl)Cl)cc2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is WOGKAKIQFMGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4O4/c1-31-18(29)11-8-14-10(9-27(26-14)6-5-19(20,21)30)7-15(11)25-17(28)13-4-2-3-12(24-13)16(22)23/h2-4,7-9,16,30H,5-6H2,1H3,(H,25,28).
What are the key properties of methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 473.26 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 121371008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).