(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone

C27H23F3N4O — CID 166916428

IUPAC(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1N1CCN(C(=O)c2ccc(F)c(F)c2)C2(CC2)C1
InChIInChI=1S/C27H23F3N4O/c1-17-12-25-19(15-31-34(25)21-5-3-20(28)4-6-21)14-24(17)32-10-11-33(27(16-32)8-9-27)26(35)18-2-7-22(29)23(30)13-18/h2-7,12-15H,8-11,16H2,1H3
InChIKeyPDEYPWRVKJGBOX-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.25
Rot. Bonds3

About (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone

(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 166916428) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID166916428
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1N1CCN(C(=O)c2ccc(F)c(F)c2)C2(CC2)C1
InChIInChI=1S/C27H23F3N4O/c1-17-12-25-19(15-31-34(25)21-5-3-20(28)4-6-21)14-24(17)32-10-11-33(27(16-32)8-9-27)26(35)18-2-7-22(29)23(30)13-18/h2-7,12-15H,8-11,16H2,1H3
InChIKeyPDEYPWRVKJGBOX-UHFFFAOYSA-N
XLogP5.25
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Ethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45267606
N-Ethyl-2-fluoro-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45267615
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(6-methyl-1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 45268485
N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
CID 45269348
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CID 57400053
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CID 25205318
4-(2-fluoro-4-(trifluoromethyl)phenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25206616
(R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide
CID 46226062
Phenyl-[4-[1-(1-phenylindazole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840291
[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
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US9951086, Example 30
CID 118172870

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 166916428) is (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1N1CCN(C(=O)c2ccc(F)c(F)c2)C2(CC2)C1.
What is the InChIKey of (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is PDEYPWRVKJGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-17-12-25-19(15-31-34(25)21-5-3-20(28)4-6-21)14-24(17)32-10-11-33(27(16-32)8-9-27)26(35)18-2-7-22(29)23(30)13-18/h2-7,12-15H,8-11,16H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone?
(3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 166916428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).