N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

C41H49F6N9O2 — CID 123242099

IUPACN,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(C2CCC(Oc3cc(-c4[nH]ncc4CN(C)CCNC)cc(C(F)(F)F)c3)CC2)nc1-c1cc(Oc2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H49F6N9O2/c1-48-13-15-54(3)24-29-23-51-52-38(29)27-17-31(40(42,43)44)21-36(19-27)57-34-7-5-33(6-8-34)56-26-30(25-55(4)16-14-49-2)39(53-56)28-18-32(41(45,46)47)22-37(20-28)58-35-9-11-50-12-10-35/h9-12,17-23,26,33-34,48-49H,5-8,13-16,24-25H2,1-4H3,(H,51,52)
InChIKeyRWISWJCYYKTEKZ-UHFFFAOYSA-N
MW813.89 g/mol
LogP8.03
Rot. Bonds17

About N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 123242099) has the molecular formula C41H49F6N9O2 and a molecular weight of 813.89 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID123242099
Molecular FormulaC41H49F6N9O2
Molecular Weight813.89 g/mol
Exact Mass813.39
IUPAC NameN,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(C2CCC(Oc3cc(-c4[nH]ncc4CN(C)CCNC)cc(C(F)(F)F)c3)CC2)nc1-c1cc(Oc2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H49F6N9O2/c1-48-13-15-54(3)24-29-23-51-52-38(29)27-17-31(40(42,43)44)21-36(19-27)57-34-7-5-33(6-8-34)56-26-30(25-55(4)16-14-49-2)39(53-56)28-18-32(41(45,46)47)22-37(20-28)58-35-9-11-50-12-10-35/h9-12,17-23,26,33-34,48-49H,5-8,13-16,24-25H2,1-4H3,(H,51,52)
InChIKeyRWISWJCYYKTEKZ-UHFFFAOYSA-N
XLogP8.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.89
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Related Compounds

2-Methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
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LolCDE-IN-1
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4-[5-[3-[(2-fluorophenyl)methoxy]phenyl]-1H-pyrazol-4-yl]pyridine
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4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline
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1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[2-(1H-pyrazol-4-yl)pyridin-4-yl]oxyphenyl]urea
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N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine
CID 67128250
1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69294666
1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295467
1-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 123242099) is N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn(C2CCC(Oc3cc(-c4[nH]ncc4CN(C)CCNC)cc(C(F)(F)F)c3)CC2)nc1-c1cc(Oc2ccncc2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is RWISWJCYYKTEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F6N9O2/c1-48-13-15-54(3)24-29-23-51-52-38(29)27-17-31(40(42,43)44)21-36(19-27)57-34-7-5-33(6-8-34)56-26-30(25-55(4)16-14-49-2)39(53-56)28-18-32(41(45,46)47)22-37(20-28)58-35-9-11-50-12-10-35/h9-12,17-23,26,33-34,48-49H,5-8,13-16,24-25H2,1-4H3,(H,51,52).
What are the key properties of N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 813.89 g/mol, XLogP of 8.03, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[1-[4-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]cyclohexyl]-3-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 123242099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).