N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine

C74H108F2N10O5 — CID 160618593

IUPACN-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1ccnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(C)(F)F)cc2)cc1.CCN(CCOc1ccc(OC)cc1)c1ccc(C2=NCC=C2CN(C)CC(C)NC)cc1
InChIInChI=1S/C27H38N4O2.C25H31F2N3O2.C20H31N3O.2CH4/c1-6-31(17-18-33-26-13-11-25(32-5)12-14-26)24-9-7-22(8-10-24)27-23(15-16-29-27)20-30(4)19-21(2)28-3;1-4-5-14-30(3)18-20-17-28-29-24(20)19-6-10-22(11-7-19)31-15-16-32-23-12-8-21(9-13-23)25(2,26)27;1-5-8-15-22(4)16-18-13-14-21-23(18)17-9-11-20(12-10-17)24-19(6-2)7-3;;/h7-15,21,28H,6,16-20H2,1-5H3;6-13,17H,4-5,14-16,18H2,1-3H3,(H,28,29);9-14,19H,5-8,15-16H2,1-4H3;2*1H4
InChIKeyRGKJECSQMFXJDS-UHFFFAOYSA-N
MW1255.74 g/mol
LogP15.69
Rot. Bonds35

About N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine

N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine (PubChem CID 160618593) has the molecular formula C74H108F2N10O5 and a molecular weight of 1255.74 g/mol. Its IUPAC name is N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine
PubChem CID160618593
Molecular FormulaC74H108F2N10O5
Molecular Weight1255.74 g/mol
Exact Mass1254.85
IUPAC NameN-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine
SMILESC.C.CCCCN(C)Cc1ccnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(C)(F)F)cc2)cc1.CCN(CCOc1ccc(OC)cc1)c1ccc(C2=NCC=C2CN(C)CC(C)NC)cc1
InChIInChI=1S/C27H38N4O2.C25H31F2N3O2.C20H31N3O.2CH4/c1-6-31(17-18-33-26-13-11-25(32-5)12-14-26)24-9-7-22(8-10-24)27-23(15-16-29-27)20-30(4)19-21(2)28-3;1-4-5-14-30(3)18-20-17-28-29-24(20)19-6-10-22(11-7-19)31-15-16-32-23-12-8-21(9-13-23)25(2,26)27;1-5-8-15-22(4)16-18-13-14-21-23(18)17-9-11-20(12-10-17)24-19(6-2)7-3;;/h7-15,21,28H,6,16-20H2,1-5H3;6-13,17H,4-5,14-16,18H2,1-3H3,(H,28,29);9-14,19H,5-8,15-16H2,1-4H3;2*1H4
InChIKeyRGKJECSQMFXJDS-UHFFFAOYSA-N
XLogP15.69
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.74
LogP ≤ 515.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine (CID 160618593) is N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine is C.C.CCCCN(C)Cc1ccnn1-c1ccc(OC(CC)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccc(C(C)(F)F)cc2)cc1.CCN(CCOc1ccc(OC)cc1)c1ccc(C2=NCC=C2CN(C)CC(C)NC)cc1.
What is the InChIKey of N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine?
The InChIKey is RGKJECSQMFXJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2.C25H31F2N3O2.C20H31N3O.2CH4/c1-6-31(17-18-33-26-13-11-25(32-5)12-14-26)24-9-7-22(8-10-24)27-23(15-16-29-27)20-30(4)19-21(2)28-3;1-4-5-14-30(3)18-20-17-28-29-24(20)19-6-10-22(11-7-19)31-15-16-32-23-12-8-21(9-13-23)25(2,26)27;1-5-8-15-22(4)16-18-13-14-21-23(18)17-9-11-20(12-10-17)24-19(6-2)7-3;;/h7-15,21,28H,6,16-20H2,1-5H3;6-13,17H,4-5,14-16,18H2,1-3H3,(H,28,29);9-14,19H,5-8,15-16H2,1-4H3;2*1H4.
What are the key properties of N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine?
N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine has a molecular weight of 1255.74 g/mol, XLogP of 15.69, 35 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[2-[4-(1,1-difluoroethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;1-N-[[5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]phenyl]-2H-pyrrol-4-yl]methyl]-1-N,2-N-dimethylpropane-1,2-diamine;methane;N-methyl-N-[[2-(4-pentan-3-yloxyphenyl)pyrazol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 160618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).