6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide

C25H22F2N4O3 — CID 174166908

IUPAC6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(N)=NO)c2oc(-c3ccccn3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22F2N4O3/c1-12-10-15(14(3)30-18-8-7-17(26)21(27)20(18)25(28)31-33)24-16(11-12)22(32)13(2)23(34-24)19-6-4-5-9-29-19/h4-11,14,30,33H,1-3H3,(H2,28,31)/t14-/m1/s1
InChIKeyCAEAPSIORTXUQA-CQSZACIVSA-N
MW464.47 g/mol
LogP5.02
Rot. Bonds5

About 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 174166908) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID174166908
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(N)=NO)c2oc(-c3ccccn3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22F2N4O3/c1-12-10-15(14(3)30-18-8-7-17(26)21(27)20(18)25(28)31-33)24-16(11-12)22(32)13(2)23(34-24)19-6-4-5-9-29-19/h4-11,14,30,33H,1-3H3,(H2,28,31)/t14-/m1/s1
InChIKeyCAEAPSIORTXUQA-CQSZACIVSA-N
XLogP5.02
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethylamino]-N'-hydrazinylbenzenecarboximidamide
CID 169270027
2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 174166977
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 174166882
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169269486
8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one
CID 169268715
N-[[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
CID 169270864
2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
CID 169268718
N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide
CID 170421589
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide (CID 174166908) is 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide is Cc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(N)=NO)c2oc(-c3ccccn3)c(C)c(=O)c2c1.
What is the InChIKey of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is CAEAPSIORTXUQA-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-12-10-15(14(3)30-18-8-7-17(26)21(27)20(18)25(28)31-33)24-16(11-12)22(32)13(2)23(34-24)19-6-4-5-9-29-19/h4-11,14,30,33H,1-3H3,(H2,28,31)/t14-/m1/s1.
What are the key properties of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 464.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 174166908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).