2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine

C24H22F3N5O5 — CID 175986014

IUPAC2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
SMILESCOc1cc2nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c3cc(O[C@H]4CCOC4)ccc3n2n1
InChIInChI=1S/C24H22F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)28-23-19-10-17(37-18-5-6-36-12-18)3-4-20(19)31-21(29-23)11-22(30-31)35-2/h3-4,7-11,13,18H,5-6,12H2,1-2H3,(H,28,29)/t13-,18+/m1/s1
InChIKeyVSDRTNAIPNDQHH-ACJLOTCBSA-N
MW517.46 g/mol
LogP5.16
Rot. Bonds7

About 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine

2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine (PubChem CID 175986014) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
PubChem CID175986014
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
SMILESCOc1cc2nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c3cc(O[C@H]4CCOC4)ccc3n2n1
InChIInChI=1S/C24H22F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)28-23-19-10-17(37-18-5-6-36-12-18)3-4-20(19)31-21(29-23)11-22(30-31)35-2/h3-4,7-11,13,18H,5-6,12H2,1-2H3,(H,28,29)/t13-,18+/m1/s1
InChIKeyVSDRTNAIPNDQHH-ACJLOTCBSA-N
XLogP5.16
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
CID 166476367
4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
CID 176752256
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine
CID 174222641
6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175375118
6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365693
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine (CID 175986014) is 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine is COc1cc2nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c3cc(O[C@H]4CCOC4)ccc3n2n1.
What is the InChIKey of 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine?
The InChIKey is VSDRTNAIPNDQHH-ACJLOTCBSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)28-23-19-10-17(37-18-5-6-36-12-18)3-4-20(19)31-21(29-23)11-22(30-31)35-2/h3-4,7-11,13,18H,5-6,12H2,1-2H3,(H,28,29)/t13-,18+/m1/s1.
What are the key properties of 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine?
2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine has a molecular weight of 517.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 175986014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).