6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C24H25F3N6O — CID 136952441

IUPAC6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2C2CC2)C(=O)N4)ccn1
InChIInChI=1S/C24H25F3N6O/c1-13-6-15(4-5-28-13)22-17-7-16-9-33(23(34)29-19(16)8-20(17)30-31-22)21-11-32(12-24(25,26)27)10-18(21)14-2-3-14/h4-8,14,18,21H,2-3,9-12H2,1H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1
InChIKeyKSHZGIJMSARHOG-GHTZIAJQSA-N
MW470.50 g/mol
LogP4.55
Rot. Bonds4

About 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952441) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952441
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2C2CC2)C(=O)N4)ccn1
InChIInChI=1S/C24H25F3N6O/c1-13-6-15(4-5-28-13)22-17-7-16-9-33(23(34)29-19(16)8-20(17)30-31-22)21-11-32(12-24(25,26)27)10-18(21)14-2-3-14/h4-8,14,18,21H,2-3,9-12H2,1H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1
InChIKeyKSHZGIJMSARHOG-GHTZIAJQSA-N
XLogP4.55
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-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-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952441) is 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2C2CC2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is KSHZGIJMSARHOG-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-13-6-15(4-5-28-13)22-17-7-16-9-33(23(34)29-19(16)8-20(17)30-31-22)21-11-32(12-24(25,26)27)10-18(21)14-2-3-14/h4-8,14,18,21H,2-3,9-12H2,1H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1.
What are the key properties of 6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3S,4R)-4-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 470.50 g/mol, XLogP of 4.55, 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-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136952441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).