2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C21H19ClFN3O3 — CID 3977692

IUPAC2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC1CCCO1)C(c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C21H19ClFN3O3/c1-11-8-16-19(21(27)26(11)10-12-4-3-7-28-12)17(13(9-24)20(25)29-16)18-14(22)5-2-6-15(18)23/h2,5-6,8,12,17H,3-4,7,10,25H2,1H3
InChIKeyTXQPQHXSJQYZDF-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.35
Rot. Bonds3

About 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3977692) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID3977692
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC1CCCO1)C(c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C21H19ClFN3O3/c1-11-8-16-19(21(27)26(11)10-12-4-3-7-28-12)17(13(9-24)20(25)29-16)18-14(22)5-2-6-15(18)23/h2,5-6,8,12,17H,3-4,7,10,25H2,1H3
InChIKeyTXQPQHXSJQYZDF-UHFFFAOYSA-N
XLogP3.35
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3977692) is 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CC1CCCO1)C(c1c(F)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is TXQPQHXSJQYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-11-8-16-19(21(27)26(11)10-12-4-3-7-28-12)17(13(9-24)20(25)29-16)18-14(22)5-2-6-15(18)23/h2,5-6,8,12,17H,3-4,7,10,25H2,1H3.
What are the key properties of 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 415.85 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3977692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).