N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H46F2N12O5 — CID 170083999

IUPACN-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(O)NC2=O)c2cccc(N3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C39H46F2N12O5/c1-47-34-28(3-2-4-29(34)53(39(47)57)30-9-10-32(54)45-38(30)56)49-15-13-48(14-16-49)22-5-7-23(8-6-22)52-20-27(33(46-52)35(40)41)43-37(55)26-18-42-51-12-11-31(44-36(26)51)50-19-25-17-24(50)21-58-25/h2-4,11-12,18,20,22-25,30,32,35,54H,5-10,13-17,19,21H2,1H3,(H,43,55)(H,45,56)/t22?,23?,24-,25-,30?,32?/m1/s1
InChIKeyPOQKFWWVHLOQQU-FQVROJLASA-N
MW800.87 g/mol
LogP2.82
Rot. Bonds8

About N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170083999) has the molecular formula C39H46F2N12O5 and a molecular weight of 800.87 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170083999
Molecular FormulaC39H46F2N12O5
Molecular Weight800.87 g/mol
Exact Mass800.37
IUPAC NameN-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(O)NC2=O)c2cccc(N3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C39H46F2N12O5/c1-47-34-28(3-2-4-29(34)53(39(47)57)30-9-10-32(54)45-38(30)56)49-15-13-48(14-16-49)22-5-7-23(8-6-22)52-20-27(33(46-52)35(40)41)43-37(55)26-18-42-51-12-11-31(44-36(26)51)50-19-25-17-24(50)21-58-25/h2-4,11-12,18,20,22-25,30,32,35,54H,5-10,13-17,19,21H2,1H3,(H,43,55)(H,45,56)/t22?,23?,24-,25-,30?,32?/m1/s1
InChIKeyPOQKFWWVHLOQQU-FQVROJLASA-N
XLogP2.82
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170083999) is N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(O)NC2=O)c2cccc(N3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is POQKFWWVHLOQQU-FQVROJLASA-N. The full InChI is InChI=1S/C39H46F2N12O5/c1-47-34-28(3-2-4-29(34)53(39(47)57)30-9-10-32(54)45-38(30)56)49-15-13-48(14-16-49)22-5-7-23(8-6-22)52-20-27(33(46-52)35(40)41)43-37(55)26-18-42-51-12-11-31(44-36(26)51)50-19-25-17-24(50)21-58-25/h2-4,11-12,18,20,22-25,30,32,35,54H,5-10,13-17,19,21H2,1H3,(H,43,55)(H,45,56)/t22?,23?,24-,25-,30?,32?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(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-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 800.87 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).