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

C25H29F3N6O — CID 136952463

IUPAC6-[(3S,4R)-4-tert-butyl-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]2C(C)(C)C)C(=O)N4)ccn1
InChIInChI=1S/C25H29F3N6O/c1-14-7-15(5-6-29-14)22-17-8-16-10-34(23(35)30-19(16)9-20(17)31-32-22)21-12-33(13-25(26,27)28)11-18(21)24(2,3)4/h5-9,18,21H,10-13H2,1-4H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1
InChIKeySQHARLIMUGBJBC-WIYYLYMNSA-N
MW486.54 g/mol
LogP5.19
Rot. Bonds3

About 6-[(3S,4R)-4-tert-butyl-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-tert-butyl-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 136952463) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-[(3S,4R)-4-tert-butyl-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-tert-butyl-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 CID136952463
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name6-[(3S,4R)-4-tert-butyl-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]2C(C)(C)C)C(=O)N4)ccn1
InChIInChI=1S/C25H29F3N6O/c1-14-7-15(5-6-29-14)22-17-8-16-10-34(23(35)30-19(16)9-20(17)31-32-22)21-12-33(13-25(26,27)28)11-18(21)24(2,3)4/h5-9,18,21H,10-13H2,1-4H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1
InChIKeySQHARLIMUGBJBC-WIYYLYMNSA-N
XLogP5.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-tert-butyl-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-tert-butyl-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 136952463) is 6-[(3S,4R)-4-tert-butyl-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-tert-butyl-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-tert-butyl-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]2C(C)(C)C)C(=O)N4)ccn1.
What is the InChIKey of 6-[(3S,4R)-4-tert-butyl-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 SQHARLIMUGBJBC-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-14-7-15(5-6-29-14)22-17-8-16-10-34(23(35)30-19(16)9-20(17)31-32-22)21-12-33(13-25(26,27)28)11-18(21)24(2,3)4/h5-9,18,21H,10-13H2,1-4H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1.
What are the key properties of 6-[(3S,4R)-4-tert-butyl-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-tert-butyl-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 486.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-4-tert-butyl-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 136952463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).