1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H26FN9O2 — CID 71135976

IUPAC1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CCN(C(=O)c3cc(N)n[nH]3)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C28H26FN9O2/c1-15(39)24-25(17-8-10-37(11-9-17)28(40)22-12-23(30)36-35-22)34-27-20(14-33-38(27)26(24)31)18-4-7-21(32-13-18)16-2-5-19(29)6-3-16/h2-7,12-14,17H,8-11,31H2,1H3,(H3,30,35,36)
InChIKeyVUMZEHNBKVMIME-UHFFFAOYSA-N
MW539.58 g/mol
LogP3.71
Rot. Bonds5

About 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71135976) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71135976
Molecular FormulaC28H26FN9O2
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CCN(C(=O)c3cc(N)n[nH]3)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C28H26FN9O2/c1-15(39)24-25(17-8-10-37(11-9-17)28(40)22-12-23(30)36-35-22)34-27-20(14-33-38(27)26(24)31)18-4-7-21(32-13-18)16-2-5-19(29)6-3-16/h2-7,12-14,17H,8-11,31H2,1H3,(H3,30,35,36)
InChIKeyVUMZEHNBKVMIME-UHFFFAOYSA-N
XLogP3.71
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71135976) is 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCN(C(=O)c3cc(N)n[nH]3)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is VUMZEHNBKVMIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-15(39)24-25(17-8-10-37(11-9-17)28(40)22-12-23(30)36-35-22)34-27-20(14-33-38(27)26(24)31)18-4-7-21(32-13-18)16-2-5-19(29)6-3-16/h2-7,12-14,17H,8-11,31H2,1H3,(H3,30,35,36).
What are the key properties of 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 539.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71135976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).