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

C29H26F2N8O2 — CID 71128424

IUPAC1-[7-amino-3-[6-(2,4-difluorophenyl)-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)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H26F2N8O2/c1-15-11-17(8-10-38(15)29(41)24-7-9-34-37-24)26-25(16(2)40)27(32)39-28(36-26)21(14-35-39)18-3-6-23(33-13-18)20-5-4-19(30)12-22(20)31/h3-7,9,12-15,17H,8,10-11,32H2,1-2H3,(H,34,37)/t15-,17+/m0/s1
InChIKeyBTEJIIOCORWPAB-DOTOQJQBSA-N
MW556.58 g/mol
LogP4.65
Rot. Bonds5

About 1-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 71128424) has the molecular formula C29H26F2N8O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71128424
Molecular FormulaC29H26F2N8O2
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name1-[7-amino-3-[6-(2,4-difluorophenyl)-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)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H26F2N8O2/c1-15-11-17(8-10-38(15)29(41)24-7-9-34-37-24)26-25(16(2)40)27(32)39-28(36-26)21(14-35-39)18-3-6-23(33-13-18)20-5-4-19(30)12-22(20)31/h3-7,9,12-15,17H,8,10-11,32H2,1-2H3,(H,34,37)/t15-,17+/m0/s1
InChIKeyBTEJIIOCORWPAB-DOTOQJQBSA-N
XLogP4.65
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.65
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71128424) is 1-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(2,4-difluorophenyl)-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 BTEJIIOCORWPAB-DOTOQJQBSA-N. The full InChI is InChI=1S/C29H26F2N8O2/c1-15-11-17(8-10-38(15)29(41)24-7-9-34-37-24)26-25(16(2)40)27(32)39-28(36-26)21(14-35-39)18-3-6-23(33-13-18)20-5-4-19(30)12-22(20)31/h3-7,9,12-15,17H,8,10-11,32H2,1-2H3,(H,34,37)/t15-,17+/m0/s1.
What are the key properties of 1-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 556.58 g/mol, XLogP of 4.65, 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-(2,4-difluorophenyl)-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 71128424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).