3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H21F2N5O — CID 134307031

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C26H21F2N5O/c1-16-21(19-9-10-20-18(14-19)8-5-12-29-20)25(34)33-24(30-16)23(32-13-11-26(27,28)15-32)22(31-33)17-6-3-2-4-7-17/h2-10,12,14,31H,11,13,15H2,1H3
InChIKeyJOMLJCBHINSRQP-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.06
Rot. Bonds3

About 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307031) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307031
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C26H21F2N5O/c1-16-21(19-9-10-20-18(14-19)8-5-12-29-20)25(34)33-24(30-16)23(32-13-11-26(27,28)15-32)22(31-33)17-6-3-2-4-7-17/h2-10,12,14,31H,11,13,15H2,1H3
InChIKeyJOMLJCBHINSRQP-UHFFFAOYSA-N
XLogP5.06
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307031) is 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JOMLJCBHINSRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-16-21(19-9-10-20-18(14-19)8-5-12-29-20)25(34)33-24(30-16)23(32-13-11-26(27,28)15-32)22(31-33)17-6-3-2-4-7-17/h2-10,12,14,31H,11,13,15H2,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 457.48 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).