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

C25H23F3N6OS — CID 136952448

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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]2c2cccs2)C(=O)N4)ccn1
InChIInChI=1S/C25H23F3N6OS/c1-14-7-15(4-5-29-14)23-17-8-16-10-34(24(35)30-19(16)9-20(17)31-32-23)21-12-33(13-25(26,27)28)11-18(21)22-3-2-6-36-22/h2-9,18,21H,10-13H2,1H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1
InChIKeyUWDBTBNJYWQZEF-WIYYLYMNSA-N
MW512.56 g/mol
LogP5.37
Rot. Bonds4

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

3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952448) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952448
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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]2c2cccs2)C(=O)N4)ccn1
InChIInChI=1S/C25H23F3N6OS/c1-14-7-15(4-5-29-14)23-17-8-16-10-34(24(35)30-19(16)9-20(17)31-32-23)21-12-33(13-25(26,27)28)11-18(21)22-3-2-6-36-22/h2-9,18,21H,10-13H2,1H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1
InChIKeyUWDBTBNJYWQZEF-WIYYLYMNSA-N
XLogP5.37
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952448) is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-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-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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]2c2cccs2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is UWDBTBNJYWQZEF-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c1-14-7-15(4-5-29-14)23-17-8-16-10-34(24(35)30-19(16)9-20(17)31-32-23)21-12-33(13-25(26,27)28)11-18(21)22-3-2-6-36-22/h2-9,18,21H,10-13H2,1H3,(H,30,35)(H,31,32)/t18-,21-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 512.56 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-thiophen-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136952448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).