1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C29H27FN8O2 — CID 71128427

IUPAC1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3ccn[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H27FN8O2/c1-16-13-19(10-12-37(16)29(40)24-9-11-33-36-24)26-25(17(2)39)27(31)38-28(35-26)22(15-34-38)20-5-8-23(32-14-20)18-3-6-21(30)7-4-18/h3-9,11,14-16,19H,10,12-13,31H2,1-2H3,(H,33,36)/t16-,19+/m0/s1
InChIKeyIHSCFPCAEABPCT-QFBILLFUSA-N
MW538.59 g/mol
LogP4.51
Rot. Bonds5

About 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71128427) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71128427
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3ccn[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H27FN8O2/c1-16-13-19(10-12-37(16)29(40)24-9-11-33-36-24)26-25(17(2)39)27(31)38-28(35-26)22(15-34-38)20-5-8-23(32-14-20)18-3-6-21(30)7-4-18/h3-9,11,14-16,19H,10,12-13,31H2,1-2H3,(H,33,36)/t16-,19+/m0/s1
InChIKeyIHSCFPCAEABPCT-QFBILLFUSA-N
XLogP4.51
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71128427) is 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c([C@@H]2CCN(C(=O)c3ccn[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is IHSCFPCAEABPCT-QFBILLFUSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-16-13-19(10-12-37(16)29(40)24-9-11-33-36-24)26-25(17(2)39)27(31)38-28(35-26)22(15-34-38)20-5-8-23(32-14-20)18-3-6-21(30)7-4-18/h3-9,11,14-16,19H,10,12-13,31H2,1-2H3,(H,33,36)/t16-,19+/m0/s1.
What are the key properties of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 538.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71128427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).