4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

C23H24F2N6O2 — CID 130470738

IUPAC4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2cc(F)c(-c3ccc(CO)nc3F)cc12
InChIInChI=1S/C23H24F2N6O2/c1-11-9-31(3)30-20(11)12(2)28-21-16-6-15(14-5-4-13(10-32)29-22(14)25)18(24)7-19(16)27-8-17(21)23(26)33/h4-9,12,20,30,32H,10H2,1-3H3,(H2,26,33)(H,27,28)
InChIKeyUTVVEQLZDSUONC-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.69
Rot. Bonds6

About 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 130470738) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID130470738
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2cc(F)c(-c3ccc(CO)nc3F)cc12
InChIInChI=1S/C23H24F2N6O2/c1-11-9-31(3)30-20(11)12(2)28-21-16-6-15(14-5-4-13(10-32)29-22(14)25)18(24)7-19(16)27-8-17(21)23(26)33/h4-9,12,20,30,32H,10H2,1-3H3,(H2,26,33)(H,27,28)
InChIKeyUTVVEQLZDSUONC-UHFFFAOYSA-N
XLogP2.69
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.69
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]-7-fluoro-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]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 130470738) is 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-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]-7-fluoro-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]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is CC1=CN(C)NC1C(C)Nc1c(C(N)=O)cnc2cc(F)c(-c3ccc(CO)nc3F)cc12.
What is the InChIKey of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is UTVVEQLZDSUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-11-9-31(3)30-20(11)12(2)28-21-16-6-15(14-5-4-13(10-32)29-22(14)25)18(24)7-19(16)27-8-17(21)23(26)33/h4-9,12,20,30,32H,10H2,1-3H3,(H2,26,33)(H,27,28).
What are the key properties of 4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-[1-(2,4-dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 2.69, 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]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 130470738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).