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

C21H22F2N6O — CID 144825271

IUPAC6-[1-(2,2-difluoroethyl)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(C2CCN(CC(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C21H22F2N6O/c1-12-6-13(2-4-24-12)20-16-7-14-9-29(15-3-5-28(10-15)11-19(22)23)21(30)25-17(14)8-18(16)26-27-20/h2,4,6-8,15,19H,3,5,9-11H2,1H3,(H,25,30)(H,26,27)
InChIKeyRKBUCCAGIMVGEV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.62
Rot. Bonds4

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

6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 144825271) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID144825271
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name6-[1-(2,2-difluoroethyl)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(C2CCN(CC(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C21H22F2N6O/c1-12-6-13(2-4-24-12)20-16-7-14-9-29(15-3-5-28(10-15)11-19(22)23)21(30)25-17(14)8-18(16)26-27-20/h2,4,6-8,15,19H,3,5,9-11H2,1H3,(H,25,30)(H,26,27)
InChIKeyRKBUCCAGIMVGEV-UHFFFAOYSA-N
XLogP3.62
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 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) is 6-[1-(2,2-difluoroethyl)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-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)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(C2CCN(CC(F)F)C2)C(=O)N4)ccn1.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is RKBUCCAGIMVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-12-6-13(2-4-24-12)20-16-7-14-9-29(15-3-5-28(10-15)11-19(22)23)21(30)25-17(14)8-18(16)26-27-20/h2,4,6-8,15,19H,3,5,9-11H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 412.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 144825271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).