N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H53F2N11O6S — CID 171773712

IUPACN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCS(=O)(=O)CC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C43H53F2N11O6S/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-63(61,62)23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60)
InChIKeyOLBGSFGCEHJDRM-UHFFFAOYSA-N
MW890.03 g/mol
LogP4.85
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171773712) has the molecular formula C43H53F2N11O6S and a molecular weight of 890.03 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID171773712
Molecular FormulaC43H53F2N11O6S
Molecular Weight890.03 g/mol
Exact Mass889.39
IUPAC NameN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCS(=O)(=O)CC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C43H53F2N11O6S/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-63(61,62)23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60)
InChIKeyOLBGSFGCEHJDRM-UHFFFAOYSA-N
XLogP4.85
TPSA187.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.03
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-(methylsulfonyl)acetyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538724
US9718828, Example, 276
CID 71222772
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684366
US9718828, Example, 569
CID 90323826
US10336761, Example 179
CID 126499640
US10336761, Example 168
CID 135262180
US10336761, Example 167
CID 135262325
5-(4-cyclopropylimidazol-1-yl)-N-[6-(7,7-dioxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 137511031
1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
CID 146293081
US20240368194, Example 37
CID 167439878
US20240368194, Example 24
CID 167439893
US20240368194, Example 27
CID 167439906

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171773712) is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCS(=O)(=O)CC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OLBGSFGCEHJDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F2N11O6S/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-63(61,62)23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 890.03 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171773712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).