N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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

C28H36F2N8O4 — CID 176684957

IUPACN-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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
SMILESO=C(Nc1cn(C2CCC(CN3CCC(O)CC3O)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C28H36F2N8O4/c29-26(30)25-22(14-38(34-25)17-3-1-16(2-4-17)12-35-7-5-19(39)10-24(35)40)32-28(41)21-11-31-37-8-6-23(33-27(21)37)36-13-20-9-18(36)15-42-20/h6,8,11,14,16-20,24,26,39-40H,1-5,7,9-10,12-13,15H2,(H,32,41)/t16?,17?,18-,19?,20-,24?/m1/s1
InChIKeyVAKCOOZAAKIQKG-UIVGFJLFSA-N
MW586.64 g/mol
LogP2.60
Rot. Bonds7

About N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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

N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 (PubChem CID 176684957) has the molecular formula C28H36F2N8O4 and a molecular weight of 586.64 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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
PubChem CID176684957
Molecular FormulaC28H36F2N8O4
Molecular Weight586.64 g/mol
Exact Mass586.28
IUPAC NameN-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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
SMILESO=C(Nc1cn(C2CCC(CN3CCC(O)CC3O)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C28H36F2N8O4/c29-26(30)25-22(14-38(34-25)17-3-1-16(2-4-17)12-35-7-5-19(39)10-24(35)40)32-28(41)21-11-31-37-8-6-23(33-27(21)37)36-13-20-9-18(36)15-42-20/h6,8,11,14,16-20,24,26,39-40H,1-5,7,9-10,12-13,15H2,(H,32,41)/t16?,17?,18-,19?,20-,24?/m1/s1
InChIKeyVAKCOOZAAKIQKG-UIVGFJLFSA-N
XLogP2.60
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 with MolForge

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Related Compounds

N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156904496
N-[1-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439877
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperidin-4-ol
CID 176684961
N-[1-[4-(1-acetylpiperidin-4-yl)oxycyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626684
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 146599460
N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174251477
N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598582
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175622804
N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-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
CID 176575221
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175623993
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701
N-[3-(difluoromethyl)-1-[4-[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2-methylpiperazin-1-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
CID 170083345

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 (CID 176684957) is N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 is O=C(Nc1cn(C2CCC(CN3CCC(O)CC3O)CC2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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?
The InChIKey is VAKCOOZAAKIQKG-UIVGFJLFSA-N. The full InChI is InChI=1S/C28H36F2N8O4/c29-26(30)25-22(14-38(34-25)17-3-1-16(2-4-17)12-35-7-5-19(39)10-24(35)40)32-28(41)21-11-31-37-8-6-23(33-27(21)37)36-13-20-9-18(36)15-42-20/h6,8,11,14,16-20,24,26,39-40H,1-5,7,9-10,12-13,15H2,(H,32,41)/t16?,17?,18-,19?,20-,24?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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?
N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 has a molecular weight of 586.64 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-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 is sourced from PubChem (CID 176684957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).