4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

C23H25FN6O2 — CID 130470677

IUPAC4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3F)cc12
InChIInChI=1S/C23H25FN6O2/c1-12-10-30(3)29-20(12)13(2)27-21-17-8-14(16-6-5-15(11-31)28-22(16)24)4-7-19(17)26-9-18(21)23(25)32/h4-10,13,20,29,31H,11H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyWGVHDQPAGKUOLL-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.55
Rot. Bonds6

About 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 130470677) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID130470677
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3F)cc12
InChIInChI=1S/C23H25FN6O2/c1-12-10-30(3)29-20(12)13(2)27-21-17-8-14(16-6-5-15(11-31)28-22(16)24)4-7-19(17)26-9-18(21)23(25)32/h4-10,13,20,29,31H,11H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyWGVHDQPAGKUOLL-UHFFFAOYSA-N
XLogP2.55
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 130470677) is 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is CC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3F)cc12.
What is the InChIKey of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is WGVHDQPAGKUOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-12-10-30(3)29-20(12)13(2)27-21-17-8-14(16-6-5-15(11-31)28-22(16)24)4-7-19(17)26-9-18(21)23(25)32/h4-10,13,20,29,31H,11H2,1-3H3,(H2,25,32)(H,26,27).
What are the key properties of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 130470677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).