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

C20H23F2N7O2 — CID 137128002

IUPAC2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CC(N5CCC(F)(F)C5)C4)c3C)nc21
InChIInChI=1S/C20H23F2N7O2/c1-3-26-6-4-14-16(26)24-19(25-17(14)30)29-12(2)15(8-23-29)18(31)28-9-13(10-28)27-7-5-20(21,22)11-27/h4,6,8,13H,3,5,7,9-11H2,1-2H3,(H,24,25,30)
InChIKeySJTFETQWDIKYPS-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.40
Rot. Bonds4

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

2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128002) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128002
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CC(N5CCC(F)(F)C5)C4)c3C)nc21
InChIInChI=1S/C20H23F2N7O2/c1-3-26-6-4-14-16(26)24-19(25-17(14)30)29-12(2)15(8-23-29)18(31)28-9-13(10-28)27-7-5-20(21,22)11-27/h4,6,8,13H,3,5,7,9-11H2,1-2H3,(H,24,25,30)
InChIKeySJTFETQWDIKYPS-UHFFFAOYSA-N
XLogP1.40
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137128002) is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CC(N5CCC(F)(F)C5)C4)c3C)nc21.
What is the InChIKey of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SJTFETQWDIKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-3-26-6-4-14-16(26)24-19(25-17(14)30)29-12(2)15(8-23-29)18(31)28-9-13(10-28)27-7-5-20(21,22)11-27/h4,6,8,13H,3,5,7,9-11H2,1-2H3,(H,24,25,30).
What are the key properties of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 431.45 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).