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

C18H20F2N6O2 — CID 147461588

IUPAC2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCC(F)(F)CC4)c3C)nc21
InChIInChI=1S/C18H20F2N6O2/c1-3-24-7-4-12-14(24)22-17(23-15(12)27)26-11(2)13(10-21-26)16(28)25-8-5-18(19,20)6-9-25/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,22,23,27)
InChIKeyFAARAWYLYXMFQN-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.11
Rot. Bonds3

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

2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 147461588) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID147461588
Molecular FormulaC18H20F2N6O2
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Name2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCC(F)(F)CC4)c3C)nc21
InChIInChI=1S/C18H20F2N6O2/c1-3-24-7-4-12-14(24)22-17(23-15(12)27)26-11(2)13(10-21-26)16(28)25-8-5-18(19,20)6-9-25/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,22,23,27)
InChIKeyFAARAWYLYXMFQN-UHFFFAOYSA-N
XLogP2.11
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 136175126
CID 136175126
CID 137049058
CID 137049058
CID 137049234
CID 137049234
CID 137049312
CID 137049312
CID 137049472
CID 137049472
CID 137049521
CID 137049521
CID 137049671
CID 137049671
CID 137049702
CID 137049702
CID 137049832
CID 137049832
CID 137049836
CID 137049836
CID 137049838
CID 137049838
CID 137128039
CID 137128039

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 147461588) is 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-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-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCC(F)(F)CC4)c3C)nc21.
What is the InChIKey of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FAARAWYLYXMFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c1-3-24-7-4-12-14(24)22-17(23-15(12)27)26-11(2)13(10-21-26)16(28)25-8-5-18(19,20)6-9-25/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-7-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.39 g/mol, XLogP of 2.11, 3 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-ethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 147461588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).