8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

C25H22F2N2O2 — CID 169269764

IUPAC8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2cccnc2C(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22F2N2O2/c1-14-12-18(16(3)29-20-10-7-11-28-21(20)25(26)27)24-19(13-14)22(30)15(2)23(31-24)17-8-5-4-6-9-17/h4-13,16,25,29H,1-3H3/t16-/m1/s1
InChIKeyOQOZLIODEBAMEC-MRXNPFEDSA-N
MW420.46 g/mol
LogP6.58
Rot. Bonds5

About 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one

8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 169269764) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
PubChem CID169269764
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2cccnc2C(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22F2N2O2/c1-14-12-18(16(3)29-20-10-7-11-28-21(20)25(26)27)24-19(13-14)22(30)15(2)23(31-24)17-8-5-4-6-9-17/h4-13,16,25,29H,1-3H3/t16-/m1/s1
InChIKeyOQOZLIODEBAMEC-MRXNPFEDSA-N
XLogP6.58
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-2-phenyl-8-[(1R)-1-[[2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170415799
8-[(1R)-1-[[2-(2,3-dihydro-1H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one;molecular hydrogen
CID 169269754
3-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4-methyl-1,2,4-oxadiazol-5-one
CID 169270828
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The IUPAC name of 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 169269764) is 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is Cc1cc([C@@H](C)Nc2cccnc2C(F)F)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The InChIKey is OQOZLIODEBAMEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-14-12-18(16(3)29-20-10-7-11-28-21(20)25(26)27)24-19(13-14)22(30)15(2)23(31-24)17-8-5-4-6-9-17/h4-13,16,25,29H,1-3H3/t16-/m1/s1.
What are the key properties of 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 420.46 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 169269764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).