4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene

C28H24F2N6O2 — CID 178170259

IUPAC4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene
SMILESCc1cc(-c2cnn(C)c2)c2c(c1OC(F)F)Cn1c(nc3ccc(C#Cc4cnn(C)c4)cc31)COC2
InChIInChI=1S/C28H24F2N6O2/c1-17-8-21(20-11-32-35(3)13-20)23-15-37-16-26-33-24-7-6-18(4-5-19-10-31-34(2)12-19)9-25(24)36(26)14-22(23)27(17)38-28(29)30/h6-13,28H,14-16H2,1-3H3
InChIKeyHBSPCUXWAMPRSW-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.56
Rot. Bonds3

About 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene

4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene (PubChem CID 178170259) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene
PubChem CID178170259
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene
SMILESCc1cc(-c2cnn(C)c2)c2c(c1OC(F)F)Cn1c(nc3ccc(C#Cc4cnn(C)c4)cc31)COC2
InChIInChI=1S/C28H24F2N6O2/c1-17-8-21(20-11-32-35(3)13-20)23-15-37-16-26-33-24-7-6-18(4-5-19-10-31-34(2)12-19)9-25(24)36(26)14-22(23)27(17)38-28(29)30/h6-13,28H,14-16H2,1-3H3
InChIKeyHBSPCUXWAMPRSW-UHFFFAOYSA-N
XLogP4.56
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene?
The IUPAC name of 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene (CID 178170259) is 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene.
What is the SMILES notation for 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene?
The canonical SMILES for 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene is Cc1cc(-c2cnn(C)c2)c2c(c1OC(F)F)Cn1c(nc3ccc(C#Cc4cnn(C)c4)cc31)COC2.
What is the InChIKey of 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene?
The InChIKey is HBSPCUXWAMPRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-17-8-21(20-11-32-35(3)13-20)23-15-37-16-26-33-24-7-6-18(4-5-19-10-31-34(2)12-19)9-25(24)36(26)14-22(23)27(17)38-28(29)30/h6-13,28H,14-16H2,1-3H3.
What are the key properties of 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene?
4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene has a molecular weight of 514.54 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methyl-7-(1-methylpyrazol-4-yl)-17-[2-(1-methylpyrazol-4-yl)ethynyl]-10-oxa-1,13-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaene is sourced from PubChem (CID 178170259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).