3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole

C21H13F4N5 — CID 171533674

IUPAC3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole
SMILESCc1c(F)ccc2c(-c3ccc(F)c4nn(C)c(F)c34)nn(-c3ccc(F)nc3)c12
InChIInChI=1S/C21H13F4N5/c1-10-14(22)6-5-13-18(28-30(20(10)13)11-3-8-16(24)26-9-11)12-4-7-15(23)19-17(12)21(25)29(2)27-19/h3-9H,1-2H3
InChIKeyQRMJYMUROSDCSR-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.84
Rot. Bonds2

About 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole

3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole (PubChem CID 171533674) has the molecular formula C21H13F4N5 and a molecular weight of 411.36 g/mol. Its IUPAC name is 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole.

Molecular Properties

Compound Name3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole
PubChem CID171533674
Molecular FormulaC21H13F4N5
Molecular Weight411.36 g/mol
Exact Mass411.11
IUPAC Name3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole
SMILESCc1c(F)ccc2c(-c3ccc(F)c4nn(C)c(F)c34)nn(-c3ccc(F)nc3)c12
InChIInChI=1S/C21H13F4N5/c1-10-14(22)6-5-13-18(28-30(20(10)13)11-3-8-16(24)26-9-11)12-4-7-15(23)19-17(12)21(25)29(2)27-19/h3-9H,1-2H3
InChIKeyQRMJYMUROSDCSR-UHFFFAOYSA-N
XLogP4.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-(6-fluoro-3-pyridinyl)-3,7-dimethylindazole
CID 171533505
1-(6-fluoro-3-pyridinyl)-6-iodo-7-methyl-3-(2-methylindazol-4-yl)indazole
CID 166055048
3,7-difluoro-2-methyl-4-(7-methyl-2H-indazol-3-yl)indazole
CID 171599981
7-ethyl-1-(6-fluoro-3-pyridinyl)-3-(2-methylindazol-4-yl)indazole
CID 166055011
3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole
CID 171533685
6-fluoro-1,7-dimethylindazole
CID 83381543
1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
CID 19587590
6-chloro-5-fluoro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid
CID 171533512
5-(2-chloroethyl)-1-(4-chlorophenyl)-6-(6-fluoro-3-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162720131
(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 171600018
3,5-bis(1,3-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4-methylpyrazole
CID 19588053
tributyl-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]stannane
CID 58926474

Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole?
The IUPAC name of 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole (CID 171533674) is 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole.
What is the SMILES notation for 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole?
The canonical SMILES for 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole is Cc1c(F)ccc2c(-c3ccc(F)c4nn(C)c(F)c34)nn(-c3ccc(F)nc3)c12.
What is the InChIKey of 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole?
The InChIKey is QRMJYMUROSDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5/c1-10-14(22)6-5-13-18(28-30(20(10)13)11-3-8-16(24)26-9-11)12-4-7-15(23)19-17(12)21(25)29(2)27-19/h3-9H,1-2H3.
What are the key properties of 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole?
3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole has a molecular weight of 411.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-4-[6-fluoro-1-(6-fluoro-3-pyridinyl)-7-methylindazol-3-yl]-2-methylindazole is sourced from PubChem (CID 171533674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).