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

C26H23F3N6O — CID 137221608

IUPAC6-[(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
SMILESO=C1Nc2cc3[nH]nc(-c4cccnc4)c3cc2CN1[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)15-34-13-20(16-5-2-1-3-6-16)23(14-34)35-12-18-9-19-22(10-21(18)31-25(35)36)32-33-24(19)17-7-4-8-30-11-17/h1-11,20,23H,12-15H2,(H,31,36)(H,32,33)/t20-,23+/m0/s1
InChIKeyYGPGHAWANLMZRH-NZQKXSOJSA-N
MW492.51 g/mol
LogP5.00
Rot. Bonds4

About 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

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 (PubChem CID 137221608) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID137221608
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name6-[(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
SMILESO=C1Nc2cc3[nH]nc(-c4cccnc4)c3cc2CN1[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)15-34-13-20(16-5-2-1-3-6-16)23(14-34)35-12-18-9-19-22(10-21(18)31-25(35)36)32-33-24(19)17-7-4-8-30-11-17/h1-11,20,23H,12-15H2,(H,31,36)(H,32,33)/t20-,23+/m0/s1
InChIKeyYGPGHAWANLMZRH-NZQKXSOJSA-N
XLogP5.00
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2cc3[nH]nc(-c4cccnc4)c3cc2CN1[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YGPGHAWANLMZRH-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H23F3N6O/c27-26(28,29)15-34-13-20(16-5-2-1-3-6-16)23(14-34)35-12-18-9-19-22(10-21(18)31-25(35)36)32-33-24(19)17-7-4-8-30-11-17/h1-11,20,23H,12-15H2,(H,31,36)(H,32,33)/t20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).