N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H51F2N11O6 — CID 158575336

IUPACN-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(N4CCC(CCCN5CCC(n6cc(NC(=O)c7cnn8ccc(N[C@@H]9CCCC[C@@H]9O)nc78)c(C(F)F)n6)CC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H51F2N11O6/c44-38(45)37-30(48-40(59)28-23-46-54-22-16-34(49-39(28)54)47-29-7-1-2-9-33(29)57)24-55(51-37)26-14-18-52(19-15-26)17-4-5-25-12-20-53(21-13-25)31-8-3-6-27-36(31)43(62)56(42(27)61)32-10-11-35(58)50-41(32)60/h3,6,8,16,22-26,29,32-33,38,57H,1-2,4-5,7,9-15,17-21H2,(H,47,49)(H,48,59)(H,50,58,60)/t29-,32?,33+/m1/s1
InChIKeyHSOYFSDEDCBQQW-RVOOTOOUSA-N
MW855.95 g/mol
LogP4.57
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158575336) has the molecular formula C43H51F2N11O6 and a molecular weight of 855.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158575336
Molecular FormulaC43H51F2N11O6
Molecular Weight855.95 g/mol
Exact Mass855.40
IUPAC NameN-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(N4CCC(CCCN5CCC(n6cc(NC(=O)c7cnn8ccc(N[C@@H]9CCCC[C@@H]9O)nc78)c(C(F)F)n6)CC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H51F2N11O6/c44-38(45)37-30(48-40(59)28-23-46-54-22-16-34(49-39(28)54)47-29-7-1-2-9-33(29)57)24-55(51-37)26-14-18-52(19-15-26)17-4-5-25-12-20-53(21-13-25)31-8-3-6-27-36(31)43(62)56(42(27)61)32-10-11-35(58)50-41(32)60/h3,6,8,16,22-26,29,32-33,38,57H,1-2,4-5,7,9-15,17-21H2,(H,47,49)(H,48,59)(H,50,58,60)/t29-,32?,33+/m1/s1
InChIKeyHSOYFSDEDCBQQW-RVOOTOOUSA-N
XLogP4.57
TPSA199.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.95
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158575336) is N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(N4CCC(CCCN5CCC(n6cc(NC(=O)c7cnn8ccc(N[C@@H]9CCCC[C@@H]9O)nc78)c(C(F)F)n6)CC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HSOYFSDEDCBQQW-RVOOTOOUSA-N. The full InChI is InChI=1S/C43H51F2N11O6/c44-38(45)37-30(48-40(59)28-23-46-54-22-16-34(49-39(28)54)47-29-7-1-2-9-33(29)57)24-55(51-37)26-14-18-52(19-15-26)17-4-5-25-12-20-53(21-13-25)31-8-3-6-27-36(31)43(62)56(42(27)61)32-10-11-35(58)50-41(32)60/h3,6,8,16,22-26,29,32-33,38,57H,1-2,4-5,7,9-15,17-21H2,(H,47,49)(H,48,59)(H,50,58,60)/t29-,32?,33+/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 855.95 g/mol, XLogP of 4.57, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).