2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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

C31H42F2N8O2 — CID 172879066

IUPAC2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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
SMILESCN(CC1CCNCC1)CC1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C31H42F2N8O2/c1-38(16-21-6-9-34-10-7-21)15-20-2-4-23(5-3-20)41-17-22(29(37-41)30(32)33)12-27(42)26-14-35-40-11-8-28(36-31(26)40)39-18-25-13-24(39)19-43-25/h8,11,14,17,20-21,23-25,30,34H,2-7,9-10,12-13,15-16,18-19H2,1H3/t20?,23?,24-,25-/m1/s1
InChIKeyDMRUCSWVWHQULE-WANAXYPZSA-N
MW596.73 g/mol
LogP3.93
Rot. Bonds10

About 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 172879066) has the molecular formula C31H42F2N8O2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 CID172879066
Molecular FormulaC31H42F2N8O2
Molecular Weight596.73 g/mol
Exact Mass596.34
IUPAC Name2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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
SMILESCN(CC1CCNCC1)CC1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C31H42F2N8O2/c1-38(16-21-6-9-34-10-7-21)15-20-2-4-23(5-3-20)41-17-22(29(37-41)30(32)33)12-27(42)26-14-35-40-11-8-28(36-31(26)40)39-18-25-13-24(39)19-43-25/h8,11,14,17,20-21,23-25,30,34H,2-7,9-10,12-13,15-16,18-19H2,1H3/t20?,23?,24-,25-/m1/s1
InChIKeyDMRUCSWVWHQULE-WANAXYPZSA-N
XLogP3.93
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 172879066) is 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 CN(CC1CCNCC1)CC1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 DMRUCSWVWHQULE-WANAXYPZSA-N. The full InChI is InChI=1S/C31H42F2N8O2/c1-38(16-21-6-9-34-10-7-21)15-20-2-4-23(5-3-20)41-17-22(29(37-41)30(32)33)12-27(42)26-14-35-40-11-8-28(36-31(26)40)39-18-25-13-24(39)19-43-25/h8,11,14,17,20-21,23-25,30,34H,2-7,9-10,12-13,15-16,18-19H2,1H3/t20?,23?,24-,25-/m1/s1.
What are the key properties of 2-[3-(difluoromethyl)-1-[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 596.73 g/mol, XLogP of 3.93, 10 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-[[methyl(piperidin-4-ylmethyl)amino]methyl]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 172879066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).