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

C27H22F2N4O — CID 134365015

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ccccc2c1
InChIInChI=1S/C27H22F2N4O/c1-17-22(21-12-11-18-7-5-6-10-20(18)15-21)26(34)33-25(30-17)24(32-14-13-27(28,29)16-32)23(31-33)19-8-3-2-4-9-19/h2-12,15,31H,13-14,16H2,1H3
InChIKeyLIGFJXNFUAHXLH-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.66
Rot. Bonds3

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

3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134365015) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134365015
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ccccc2c1
InChIInChI=1S/C27H22F2N4O/c1-17-22(21-12-11-18-7-5-6-10-20(18)15-21)26(34)33-25(30-17)24(32-14-13-27(28,29)16-32)23(31-33)19-8-3-2-4-9-19/h2-12,15,31H,13-14,16H2,1H3
InChIKeyLIGFJXNFUAHXLH-UHFFFAOYSA-N
XLogP5.66
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134365015) is 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(N3CCC(F)(F)C3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ccccc2c1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LIGFJXNFUAHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-17-22(21-12-11-18-7-5-6-10-20(18)15-21)26(34)33-25(30-17)24(32-14-13-27(28,29)16-32)23(31-33)19-8-3-2-4-9-19/h2-12,15,31H,13-14,16H2,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 456.50 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134365015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).