2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C17H16F2N6O2 — CID 137128271

IUPAC2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C17H16F2N6O2/c1-9-11(14(27)24-7-16(8-24)5-17(18,19)6-16)4-21-25(9)15-22-12-10(2-3-20-12)13(26)23-15/h2-4H,5-8H2,1H3,(H2,20,22,23,26)
InChIKeyOUEPQKYMFAWGRA-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.62
Rot. Bonds2

About 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128271) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128271
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C17H16F2N6O2/c1-9-11(14(27)24-7-16(8-24)5-17(18,19)6-16)4-21-25(9)15-22-12-10(2-3-20-12)13(26)23-15/h2-4H,5-8H2,1H3,(H2,20,22,23,26)
InChIKeyOUEPQKYMFAWGRA-UHFFFAOYSA-N
XLogP1.62
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137128271) is 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OUEPQKYMFAWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-9-11(14(27)24-7-16(8-24)5-17(18,19)6-16)4-21-25(9)15-22-12-10(2-3-20-12)13(26)23-15/h2-4H,5-8H2,1H3,(H2,20,22,23,26).
What are the key properties of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).