3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile

C25H20F2N4O2 — CID 174211070

IUPAC3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile
SMILESCc1cc(C(C)Nc2cccnc2C#N)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1
InChIInChI=1S/C25H20F2N4O2/c1-13-10-16(15(3)30-18-8-5-9-29-21(18)12-28)24-17(11-13)22(32)14(2)23(33-24)19-6-4-7-20(31-19)25(26)27/h4-11,15,25,30H,1-3H3
InChIKeyTVGNYLQOZGJFMR-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.85
Rot. Bonds5

About 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile

3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile (PubChem CID 174211070) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile
PubChem CID174211070
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile
SMILESCc1cc(C(C)Nc2cccnc2C#N)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1
InChIInChI=1S/C25H20F2N4O2/c1-13-10-16(15(3)30-18-8-5-9-29-21(18)12-28)24-17(11-13)22(32)14(2)23(33-24)19-6-4-7-20(31-19)25(26)27/h4-11,15,25,30H,1-3H3
InChIKeyTVGNYLQOZGJFMR-UHFFFAOYSA-N
XLogP5.85
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile (CID 174211070) is 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile is Cc1cc(C(C)Nc2cccnc2C#N)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile?
The InChIKey is TVGNYLQOZGJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c1-13-10-16(15(3)30-18-8-5-9-29-21(18)12-28)24-17(11-13)22(32)14(2)23(33-24)19-6-4-7-20(31-19)25(26)27/h4-11,15,25,30H,1-3H3.
What are the key properties of 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile?
3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile has a molecular weight of 446.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 174211070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).