3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C20H25F3N6O2 — CID 144825326

IUPAC3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESO=C1Nc2cc3[nH]nc(NC4CCOCC4)c3cc2CN1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)11-28-4-1-14(10-28)29-9-12-7-15-17(8-16(12)25-19(29)30)26-27-18(15)24-13-2-5-31-6-3-13/h7-8,13-14H,1-6,9-11H2,(H,25,30)(H2,24,26,27)
InChIKeyNGMVOOCNZAQAGE-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.14
Rot. Bonds4

About 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 144825326) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID144825326
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESO=C1Nc2cc3[nH]nc(NC4CCOCC4)c3cc2CN1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)11-28-4-1-14(10-28)29-9-12-7-15-17(8-16(12)25-19(29)30)26-27-18(15)24-13-2-5-31-6-3-13/h7-8,13-14H,1-6,9-11H2,(H,25,30)(H2,24,26,27)
InChIKeyNGMVOOCNZAQAGE-UHFFFAOYSA-N
XLogP3.14
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 144825303
6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 144825271
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101136
3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137170196
6-[(3S,4R)-4-methyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 139520349
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101344
6-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137221608
3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 138728269
6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101282
6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101319
6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101382
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101360

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 144825326) is 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is O=C1Nc2cc3[nH]nc(NC4CCOCC4)c3cc2CN1C1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is NGMVOOCNZAQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c21-20(22,23)11-28-4-1-14(10-28)29-9-12-7-15-17(8-16(12)25-19(29)30)26-27-18(15)24-13-2-5-31-6-3-13/h7-8,13-14H,1-6,9-11H2,(H,25,30)(H2,24,26,27).
What are the key properties of 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 438.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylamino)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 144825326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).