N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H59F2N11O6 — CID 164596421

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn([C@H]2CC[C@H](O)N[C@H]2O)c2cccc(OC3CC(C)(OC4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c12
InChIInChI=1S/C46H59F2N11O6/c1-26-38-34(59(52-26)35-11-12-37(60)51-44(35)61)5-3-6-36(38)64-32-20-46(2,21-32)65-30-13-17-55(18-14-30)22-27-7-9-28(10-8-27)58-24-33(40(53-58)41(47)48)50-45(62)39-42-49-15-4-16-57(42)54-43(39)56-23-31-19-29(56)25-63-31/h3-6,15-16,24,27-32,35,37,41,44,51,60-61H,7-14,17-23,25H2,1-2H3,(H,50,62)/t27?,28?,29-,31-,32?,35+,37+,44+,46?/m1/s1
InChIKeyWQUQMWQUXWSFJT-IJCOIZFZSA-N
MW900.04 g/mol
LogP5.53
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596421) has the molecular formula C46H59F2N11O6 and a molecular weight of 900.04 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164596421
Molecular FormulaC46H59F2N11O6
Molecular Weight900.04 g/mol
Exact Mass899.46
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn([C@H]2CC[C@H](O)N[C@H]2O)c2cccc(OC3CC(C)(OC4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c12
InChIInChI=1S/C46H59F2N11O6/c1-26-38-34(59(52-26)35-11-12-37(60)51-44(35)61)5-3-6-36(38)64-32-20-46(2,21-32)65-30-13-17-55(18-14-30)22-27-7-9-28(10-8-27)58-24-33(40(53-58)41(47)48)50-45(62)39-42-49-15-4-16-57(42)54-43(39)56-23-31-19-29(56)25-63-31/h3-6,15-16,24,27-32,35,37,41,44,51,60-61H,7-14,17-23,25H2,1-2H3,(H,50,62)/t27?,28?,29-,31-,32?,35+,37+,44+,46?/m1/s1
InChIKeyWQUQMWQUXWSFJT-IJCOIZFZSA-N
XLogP5.53
TPSA181.59 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.04
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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CID 145338359
tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 146254898
(5R)-8-fluoro-25-[[(5R,13S)-8-fluoro-5-methyl-16-oxo-12-oxa-4,15,19,20,22-pentazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-14-(hydroxymethyl)-5-methyl-12-oxa-4,15,17,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-16-one
CID 156082025
(3S)-N-[2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrimido[1,2-b]indazol-10-yl]-3-[[(5R)-8-fluoro-5,14,14-trimethyl-17-oxo-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-25-yl]oxy]pyrrolidine-1-carboxamide
CID 156082175
N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156823452
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157701475
2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(2-hydroxyethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(3-hydroxypropoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-pyridin-3-yloxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-pyridin-4-yloxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158303610
N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158893155
2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[3-(dimethylamino)propoxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(1-methylpiperidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[(3R)-pyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-(difluoromethyl)-1-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596421) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn([C@H]2CC[C@H](O)N[C@H]2O)c2cccc(OC3CC(C)(OC4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c12.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WQUQMWQUXWSFJT-IJCOIZFZSA-N. The full InChI is InChI=1S/C46H59F2N11O6/c1-26-38-34(59(52-26)35-11-12-37(60)51-44(35)61)5-3-6-36(38)64-32-20-46(2,21-32)65-30-13-17-55(18-14-30)22-27-7-9-28(10-8-27)58-24-33(40(53-58)41(47)48)50-45(62)39-42-49-15-4-16-57(42)54-43(39)56-23-31-19-29(56)25-63-31/h3-6,15-16,24,27-32,35,37,41,44,51,60-61H,7-14,17-23,25H2,1-2H3,(H,50,62)/t27?,28?,29-,31-,32?,35+,37+,44+,46?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 900.04 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).