6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

C24H21ClFN5O3 — CID 169269724

IUPAC6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H21ClFN5O3/c1-11-6-16(13(3)29-18-4-5-19(25)30-20(18)24(27)31-33)23-17(7-11)21(32)12(2)22(34-23)14-8-15(26)10-28-9-14/h4-10,13,29,33H,1-3H3,(H2,27,31)/t13-/m1/s1
InChIKeyGGAAIYIYIPIGFU-CYBMUJFWSA-N
MW481.92 g/mol
LogP4.93
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 169269724) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
PubChem CID169269724
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H21ClFN5O3/c1-11-6-16(13(3)29-18-4-5-19(25)30-20(18)24(27)31-33)23-17(7-11)21(32)12(2)22(34-23)14-8-15(26)10-28-9-14/h4-10,13,29,33H,1-3H3,(H2,27,31)/t13-/m1/s1
InChIKeyGGAAIYIYIPIGFU-CYBMUJFWSA-N
XLogP4.93
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (CID 169269724) is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is GGAAIYIYIPIGFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-11-6-16(13(3)29-18-4-5-19(25)30-20(18)24(27)31-33)23-17(7-11)21(32)12(2)22(34-23)14-8-15(26)10-28-9-14/h4-10,13,29,33H,1-3H3,(H2,27,31)/t13-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 481.92 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 169269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).