tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

C44H58F2N10O5 — CID 171773729

IUPACtert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CN3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)OCc8ccccc8)CC7)nc56)c(C(F)F)n4)CC3)CC2)CC1
InChIInChI=1S/C44H58F2N10O5/c1-43(2,3)61-42(59)53-21-16-44(17-22-53)14-9-31(10-15-44)28-51-18-11-33(12-19-51)56-29-35(37(50-56)38(45)46)48-40(57)34-27-47-55-20-13-36(49-39(34)55)52-23-25-54(26-24-52)41(58)60-30-32-7-5-4-6-8-32/h4-8,13,20,27,29,31,33,38H,9-12,14-19,21-26,28,30H2,1-3H3,(H,48,57)
InChIKeyHEDVVVZMIUSNQY-UHFFFAOYSA-N
MW845.01 g/mol
LogP7.42
Rot. Bonds9

About tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171773729) has the molecular formula C44H58F2N10O5 and a molecular weight of 845.01 g/mol. Its IUPAC name is tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID171773729
Molecular FormulaC44H58F2N10O5
Molecular Weight845.01 g/mol
Exact Mass844.46
IUPAC Nametert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CN3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)OCc8ccccc8)CC7)nc56)c(C(F)F)n4)CC3)CC2)CC1
InChIInChI=1S/C44H58F2N10O5/c1-43(2,3)61-42(59)53-21-16-44(17-22-53)14-9-31(10-15-44)28-51-18-11-33(12-19-51)56-29-35(37(50-56)38(45)46)48-40(57)34-27-47-55-20-13-36(49-39(34)55)52-23-25-54(26-24-52)41(58)60-30-32-7-5-4-6-8-32/h4-8,13,20,27,29,31,33,38H,9-12,14-19,21-26,28,30H2,1-3H3,(H,48,57)
InChIKeyHEDVVVZMIUSNQY-UHFFFAOYSA-N
XLogP7.42
TPSA142.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 171773729) is tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CN3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)OCc8ccccc8)CC7)nc56)c(C(F)F)n4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is HEDVVVZMIUSNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F2N10O5/c1-43(2,3)61-42(59)53-21-16-44(17-22-53)14-9-31(10-15-44)28-51-18-11-33(12-19-51)56-29-35(37(50-56)38(45)46)48-40(57)34-27-47-55-20-13-36(49-39(34)55)52-23-25-54(26-24-52)41(58)60-30-32-7-5-4-6-8-32/h4-8,13,20,27,29,31,33,38H,9-12,14-19,21-26,28,30H2,1-3H3,(H,48,57).
What are the key properties of tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 845.01 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171773729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).