2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide

C23H23F3N6O3 — CID 171830232

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide
SMILESCc1cnc(CNC(=O)c2cc(C(F)(F)F)c3c(n2)CCc2cn(C[C@H]4COCCO4)nc2-3)cn1
InChIInChI=1S/C23H23F3N6O3/c1-13-7-28-15(8-27-13)9-29-22(33)19-6-17(23(24,25)26)20-18(30-19)3-2-14-10-32(31-21(14)20)11-16-12-34-4-5-35-16/h6-8,10,16H,2-5,9,11-12H2,1H3,(H,29,33)/t16-/m0/s1
InChIKeyXKCJDKZMTPMKDG-INIZCTEOSA-N
MW488.47 g/mol
LogP2.51
Rot. Bonds5

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide

2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide (PubChem CID 171830232) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide
PubChem CID171830232
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide
SMILESCc1cnc(CNC(=O)c2cc(C(F)(F)F)c3c(n2)CCc2cn(C[C@H]4COCCO4)nc2-3)cn1
InChIInChI=1S/C23H23F3N6O3/c1-13-7-28-15(8-27-13)9-29-22(33)19-6-17(23(24,25)26)20-18(30-19)3-2-14-10-32(31-21(14)20)11-16-12-34-4-5-35-16/h6-8,10,16H,2-5,9,11-12H2,1H3,(H,29,33)/t16-/m0/s1
InChIKeyXKCJDKZMTPMKDG-INIZCTEOSA-N
XLogP2.51
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide (CID 171830232) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide is Cc1cnc(CNC(=O)c2cc(C(F)(F)F)c3c(n2)CCc2cn(C[C@H]4COCCO4)nc2-3)cn1.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide?
The InChIKey is XKCJDKZMTPMKDG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-13-7-28-15(8-27-13)9-29-22(33)19-6-17(23(24,25)26)20-18(30-19)3-2-14-10-32(31-21(14)20)11-16-12-34-4-5-35-16/h6-8,10,16H,2-5,9,11-12H2,1H3,(H,29,33)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide is sourced from PubChem (CID 171830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).