1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C46H56F2N10O6 — CID 172879071

IUPAC1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(CC(=O)c6cnn7ccc(N8CC9CCC(C8)O9)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C46H56F2N10O6/c1-63-38-5-2-30(22-36(38)56-18-11-40(60)51-45(56)62)44(61)54-20-14-46(15-21-54)12-6-29(7-13-46)25-53-16-8-32(9-17-53)58-26-31(41(52-58)42(47)48)23-37(59)35-24-49-57-19-10-39(50-43(35)57)55-27-33-3-4-34(28-55)64-33/h2,5,10,19,22,24,26,29,32-34,42H,3-4,6-9,11-18,20-21,23,25,27-28H2,1H3,(H,51,60,62)
InChIKeyHGLNRMGOFUWDFZ-UHFFFAOYSA-N
MW883.01 g/mol
LogP5.86
Rot. Bonds11

About 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 172879071) has the molecular formula C46H56F2N10O6 and a molecular weight of 883.01 g/mol. Its IUPAC name is 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
PubChem CID172879071
Molecular FormulaC46H56F2N10O6
Molecular Weight883.01 g/mol
Exact Mass882.44
IUPAC Name1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(CC(=O)c6cnn7ccc(N8CC9CCC(C8)O9)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C46H56F2N10O6/c1-63-38-5-2-30(22-36(38)56-18-11-40(60)51-45(56)62)44(61)54-20-14-46(15-21-54)12-6-29(7-13-46)25-53-16-8-32(9-17-53)58-26-31(41(52-58)42(47)48)23-37(59)35-24-49-57-19-10-39(50-43(35)57)55-27-33-3-4-34(28-55)64-33/h2,5,10,19,22,24,26,29,32-34,42H,3-4,6-9,11-18,20-21,23,25,27-28H2,1H3,(H,51,60,62)
InChIKeyHGLNRMGOFUWDFZ-UHFFFAOYSA-N
XLogP5.86
TPSA159.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.01
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 172879071) is 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is COc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(CC(=O)c6cnn7ccc(N8CC9CCC(C8)O9)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is HGLNRMGOFUWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2N10O6/c1-63-38-5-2-30(22-36(38)56-18-11-40(60)51-45(56)62)44(61)54-20-14-46(15-21-54)12-6-29(7-13-46)25-53-16-8-32(9-17-53)58-26-31(41(52-58)42(47)48)23-37(59)35-24-49-57-19-10-39(50-43(35)57)55-27-33-3-4-34(28-55)64-33/h2,5,10,19,22,24,26,29,32-34,42H,3-4,6-9,11-18,20-21,23,25,27-28H2,1H3,(H,51,60,62).
What are the key properties of 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 883.01 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[9-[[4-[3-(difluoromethyl)-4-[2-[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172879071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).