2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C17H18F2N6O2 — CID 137128198

IUPAC2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(F)(F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C17H18F2N6O2/c1-10-12(15(27)24-7-4-17(18,19)5-8-24)9-20-25(10)16-21-13-11(14(26)22-16)3-6-23(13)2/h3,6,9H,4-5,7-8H2,1-2H3,(H,21,22,26)
InChIKeyLZYSNQXNUJCTDA-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.63
Rot. Bonds2

About 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128198) has the molecular formula C17H18F2N6O2 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128198
Molecular FormulaC17H18F2N6O2
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(F)(F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C17H18F2N6O2/c1-10-12(15(27)24-7-4-17(18,19)5-8-24)9-20-25(10)16-21-13-11(14(26)22-16)3-6-23(13)2/h3,6,9H,4-5,7-8H2,1-2H3,(H,21,22,26)
InChIKeyLZYSNQXNUJCTDA-UHFFFAOYSA-N
XLogP1.63
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137128198) is 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(F)(F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LZYSNQXNUJCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2/c1-10-12(15(27)24-7-4-17(18,19)5-8-24)9-20-25(10)16-21-13-11(14(26)22-16)3-6-23(13)2/h3,6,9H,4-5,7-8H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 376.37 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).