2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile

C23H18F2N4O3 — CID 53329976

IUPAC2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC
InChIInChI=1S/C23H18F2N4O3/c1-30-19-8-13-15(10-28-20(13)22(32-3)21(19)31-2)18-7-12(14(9-26)23(27)29-18)11-4-5-16(24)17(25)6-11/h4-8,10,28H,1-3H3,(H2,27,29)
InChIKeyBWMONRKEXPZWDW-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.65
Rot. Bonds5

About 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile

2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile (PubChem CID 53329976) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile
PubChem CID53329976
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC
InChIInChI=1S/C23H18F2N4O3/c1-30-19-8-13-15(10-28-20(13)22(32-3)21(19)31-2)18-7-12(14(9-26)23(27)29-18)11-4-5-16(24)17(25)6-11/h4-8,10,28H,1-3H3,(H2,27,29)
InChIKeyBWMONRKEXPZWDW-UHFFFAOYSA-N
XLogP4.65
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile (CID 53329976) is 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile is COc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC.
What is the InChIKey of 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile?
The InChIKey is BWMONRKEXPZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-30-19-8-13-15(10-28-20(13)22(32-3)21(19)31-2)18-7-12(14(9-26)23(27)29-18)11-4-5-16(24)17(25)6-11/h4-8,10,28H,1-3H3,(H2,27,29).
What are the key properties of 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile?
2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile has a molecular weight of 436.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-difluorophenyl)-6-(5,6,7-trimethoxy-1H-indol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 53329976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).