2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C24H15Cl2F2N5O4 — CID 167477331

IUPAC2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]c5c(c4c3)C3(COC5)CC(F)(F)C3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H15Cl2F2N5O4/c25-14-3-11(33-22(35)31-21(34)17(6-29)32-33)4-15(26)20(14)37-12-1-2-16-13(5-12)19-18(30-16)7-36-10-23(19)8-24(27,28)9-23/h1-5,30H,7-10H2,(H,31,34,35)
InChIKeyDHYCWWFTXVPKPH-UHFFFAOYSA-N
MW546.32 g/mol
LogP4.57
Rot. Bonds3

About 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477331) has the molecular formula C24H15Cl2F2N5O4 and a molecular weight of 546.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477331
Molecular FormulaC24H15Cl2F2N5O4
Molecular Weight546.32 g/mol
Exact Mass545.05
IUPAC Name2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]c5c(c4c3)C3(COC5)CC(F)(F)C3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H15Cl2F2N5O4/c25-14-3-11(33-22(35)31-21(34)17(6-29)32-33)4-15(26)20(14)37-12-1-2-16-13(5-12)19-18(30-16)7-36-10-23(19)8-24(27,28)9-23/h1-5,30H,7-10H2,(H,31,34,35)
InChIKeyDHYCWWFTXVPKPH-UHFFFAOYSA-N
XLogP4.57
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.32
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477331) is 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]c5c(c4c3)C3(COC5)CC(F)(F)C3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DHYCWWFTXVPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F2N5O4/c25-14-3-11(33-22(35)31-21(34)17(6-29)32-33)4-15(26)20(14)37-12-1-2-16-13(5-12)19-18(30-16)7-36-10-23(19)8-24(27,28)9-23/h1-5,30H,7-10H2,(H,31,34,35).
What are the key properties of 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 546.32 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).