2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C28H36F2N8O2 — CID 172879065

IUPAC2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(Cc1cn(C2CCC(CN3CCNCC3)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C28H36F2N8O2/c29-27(30)26-19(15-38(34-26)20-3-1-18(2-4-20)14-35-9-6-31-7-10-35)11-24(39)23-13-32-37-8-5-25(33-28(23)37)36-16-22-12-21(36)17-40-22/h5,8,13,15,18,20-22,27,31H,1-4,6-7,9-12,14,16-17H2/t18?,20?,21-,22-/m1/s1
InChIKeyLHBUOZMYIMTMLA-QZRMGYTESA-N
MW554.65 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 172879065) has the molecular formula C28H36F2N8O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID172879065
Molecular FormulaC28H36F2N8O2
Molecular Weight554.65 g/mol
Exact Mass554.29
IUPAC Name2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(Cc1cn(C2CCC(CN3CCNCC3)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C28H36F2N8O2/c29-27(30)26-19(15-38(34-26)20-3-1-18(2-4-20)14-35-9-6-31-7-10-35)11-24(39)23-13-32-37-8-5-25(33-28(23)37)36-16-22-12-21(36)17-40-22/h5,8,13,15,18,20-22,27,31H,1-4,6-7,9-12,14,16-17H2/t18?,20?,21-,22-/m1/s1
InChIKeyLHBUOZMYIMTMLA-QZRMGYTESA-N
XLogP2.90
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 172879065) is 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is O=C(Cc1cn(C2CCC(CN3CCNCC3)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.
What is the InChIKey of 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is LHBUOZMYIMTMLA-QZRMGYTESA-N. The full InChI is InChI=1S/C28H36F2N8O2/c29-27(30)26-19(15-38(34-26)20-3-1-18(2-4-20)14-35-9-6-31-7-10-35)11-24(39)23-13-32-37-8-5-25(33-28(23)37)36-16-22-12-21(36)17-40-22/h5,8,13,15,18,20-22,27,31H,1-4,6-7,9-12,14,16-17H2/t18?,20?,21-,22-/m1/s1.
What are the key properties of 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 554.65 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-[4-(piperazin-1-ylmethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 172879065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).