(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

C23H22F3N5O2 — CID 164798681

IUPAC(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESCC1=C2C(N)=CN=C3C=C(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)C=CC32NN1
InChIInChI=1S/C23H22F3N5O2/c1-13-20-17(27)11-28-19-10-15(6-7-22(19,20)30-29-13)21(32)31-8-9-33-12-18(31)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-11,18,29-30H,8-9,12,27H2,1H3/t18-,22?/m1/s1
InChIKeyMHMAVGYYYVNLGV-ZZWBGTBQSA-N
MW457.46 g/mol
LogP2.48
Rot. Bonds2

About (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (PubChem CID 164798681) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
PubChem CID164798681
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESCC1=C2C(N)=CN=C3C=C(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)C=CC32NN1
InChIInChI=1S/C23H22F3N5O2/c1-13-20-17(27)11-28-19-10-15(6-7-22(19,20)30-29-13)21(32)31-8-9-33-12-18(31)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-11,18,29-30H,8-9,12,27H2,1H3/t18-,22?/m1/s1
InChIKeyMHMAVGYYYVNLGV-ZZWBGTBQSA-N
XLogP2.48
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798754
1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663815
(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone
CID 164798709
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
(4-fluorophenyl)-(3-phenylmorpholin-4-yl)methanone
CID 110728336
[3-(4-fluorophenyl)morpholin-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110663861
N'-[4-(2-methylpyrazol-3-yl)-6-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholine-4-carbonyl]-3-pyridinyl]methanimidamide
CID 164798558
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-(3-phenylmorpholin-4-yl)methanone
CID 71866643
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798385
[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832465
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-(4-methylphenyl)morpholin-4-yl]methanone
CID 175509214
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 110663868

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The IUPAC name of (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (CID 164798681) is (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.
What is the SMILES notation for (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The canonical SMILES for (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is CC1=C2C(N)=CN=C3C=C(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)C=CC32NN1.
What is the InChIKey of (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The InChIKey is MHMAVGYYYVNLGV-ZZWBGTBQSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13-20-17(27)11-28-19-10-15(6-7-22(19,20)30-29-13)21(32)31-8-9-33-12-18(31)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-11,18,29-30H,8-9,12,27H2,1H3/t18-,22?/m1/s1.
What are the key properties of (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
(4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methyl-1,2-dihydropyrazolo[4,3-d]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is sourced from PubChem (CID 164798681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).