2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol

C41H43F6N8O3S+ — CID 123177514

IUPAC2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccn3ncc(-c4ccc(-n5cc(-c6cccc(C(F)(F)F)c6)c6nc(NCC7CCS(=O)(=O)CC7)cc[n+]65)c(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C41H42F6N8O3S/c1-39(2,56)28-7-9-30(10-8-28)50-36-12-16-53-37(52-36)31(23-49-53)27-6-11-34(33(21-27)41(45,46)47)55-24-32(26-4-3-5-29(20-26)40(42,43)44)38-51-35(13-17-54(38)55)48-22-25-14-18-59(57,58)19-15-25/h3-6,11-13,16-17,20-21,23-25,28,30,56H,7-10,14-15,18-19,22H2,1-2H3,(H,49,50,52)/p+1
InChIKeyBHTQMYHLKGUDKY-UHFFFAOYSA-O
MW841.90 g/mol
LogP8.00
Rot. Bonds9

About 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 123177514) has the molecular formula C41H43F6N8O3S+ and a molecular weight of 841.90 g/mol. Its IUPAC name is 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
PubChem CID123177514
Molecular FormulaC41H43F6N8O3S+
Molecular Weight841.90 g/mol
Exact Mass841.31
IUPAC Name2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccn3ncc(-c4ccc(-n5cc(-c6cccc(C(F)(F)F)c6)c6nc(NCC7CCS(=O)(=O)CC7)cc[n+]65)c(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C41H42F6N8O3S/c1-39(2,56)28-7-9-30(10-8-28)50-36-12-16-53-37(52-36)31(23-49-53)27-6-11-34(33(21-27)41(45,46)47)55-24-32(26-4-3-5-29(20-26)40(42,43)44)38-51-35(13-17-54(38)55)48-22-25-14-18-59(57,58)19-15-25/h3-6,11-13,16-17,20-21,23-25,28,30,56H,7-10,14-15,18-19,22H2,1-2H3,(H,49,50,52)/p+1
InChIKeyBHTQMYHLKGUDKY-UHFFFAOYSA-O
XLogP8.00
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.90
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol with MolForge

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Related Compounds

US10071079, Example 550
CID 132272404
US10071079, Example 214
CID 132272106
US10071079, Example 496
CID 132272361
US10071079, Example 514
CID 132272378
2-[4-[[3-[3-[3-[4-[3-(3-Chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
CID 123964470
2-[1-[6-[(1,1-Dioxothiolan-3-yl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156211185
2-[1-[6-[(1,1-Dioxothian-3-yl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156229217
2-[1-[6-[(1,1-Dioxothian-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156229301
2-[1-[1-[3-(difluoromethyl)phenyl]-6-[[(3S)-1,1-dioxothiolan-3-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156229307
2-[1-[1-[3-(Difluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)amino]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156229486
Bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride
CID 158538032
2-[4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol
CID 167425647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol (CID 123177514) is 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ccn3ncc(-c4ccc(-n5cc(-c6cccc(C(F)(F)F)c6)c6nc(NCC7CCS(=O)(=O)CC7)cc[n+]65)c(C(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is BHTQMYHLKGUDKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42F6N8O3S/c1-39(2,56)28-7-9-30(10-8-28)50-36-12-16-53-37(52-36)31(23-49-53)27-6-11-34(33(21-27)41(45,46)47)55-24-32(26-4-3-5-29(20-26)40(42,43)44)38-51-35(13-17-54(38)55)48-22-25-14-18-59(57,58)19-15-25/h3-6,11-13,16-17,20-21,23-25,28,30,56H,7-10,14-15,18-19,22H2,1-2H3,(H,49,50,52)/p+1.
What are the key properties of 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 841.90 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[5-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-1-yl]-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 123177514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).