[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

C35H32F2N8O3 — CID 134449423

IUPAC[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)c4c[nH]n5c4nc4cc(Oc6c(F)cccc6F)ncc45)[nH]c3cc2-c2cnn(C)c2)CC1
InChIInChI=1S/C35H32F2N8O3/c1-19(2)44-9-7-22(8-10-44)47-31-12-20-11-29(41-27(20)13-23(31)21-15-39-43(3)18-21)33(46)24-16-40-45-30-17-38-32(14-28(30)42-35(24)45)48-34-25(36)5-4-6-26(34)37/h4-6,11-19,22,40-41H,7-10H2,1-3H3
InChIKeyCSSDYHUUCRQEHW-UHFFFAOYSA-N
MW650.69 g/mol
LogP6.65
Rot. Bonds8

About [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone

[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (PubChem CID 134449423) has the molecular formula C35H32F2N8O3 and a molecular weight of 650.69 g/mol. Its IUPAC name is [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
PubChem CID134449423
Molecular FormulaC35H32F2N8O3
Molecular Weight650.69 g/mol
Exact Mass650.26
IUPAC Name[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)c4c[nH]n5c4nc4cc(Oc6c(F)cccc6F)ncc45)[nH]c3cc2-c2cnn(C)c2)CC1
InChIInChI=1S/C35H32F2N8O3/c1-19(2)44-9-7-22(8-10-44)47-31-12-20-11-29(41-27(20)13-23(31)21-15-39-43(3)18-21)33(46)24-16-40-45-30-17-38-32(14-28(30)42-35(24)45)48-34-25(36)5-4-6-26(34)37/h4-6,11-19,22,40-41H,7-10H2,1-3H3
InChIKeyCSSDYHUUCRQEHW-UHFFFAOYSA-N
XLogP6.65
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The IUPAC name of [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone (CID 134449423) is [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The canonical SMILES for [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is CC(C)N1CCC(Oc2cc3cc(C(=O)c4c[nH]n5c4nc4cc(Oc6c(F)cccc6F)ncc45)[nH]c3cc2-c2cnn(C)c2)CC1.
What is the InChIKey of [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
The InChIKey is CSSDYHUUCRQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O3/c1-19(2)44-9-7-22(8-10-44)47-31-12-20-11-29(41-27(20)13-23(31)21-15-39-43(3)18-21)33(46)24-16-40-45-30-17-38-32(14-28(30)42-35(24)45)48-34-25(36)5-4-6-26(34)37/h4-6,11-19,22,40-41H,7-10H2,1-3H3.
What are the key properties of [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone?
[10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone has a molecular weight of 650.69 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,6-difluorophenoxy)-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),4,6,8,10-pentaen-5-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 134449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).