N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C69H115F2N13O5 — CID 161276214

About N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 161276214) has the molecular formula C69H115F2N13O5 and a molecular weight of 1244.76 g/mol. Its IUPAC name is N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
• PubChem CID: 161276214
• Molecular Formula: C69H115F2N13O5
• Molecular Weight: 1244.76 g/mol
• Exact Mass: 1243.91
• IUPAC Name: N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
• SMILES: C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(CC(C)(F)F)cc(OCCOC)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(CC(C)C)cc(OCCOC)c1.CNCCN(C)Cc1cn[nH]c1-c1ccc(N(CCCN2CCOCC2)CC(C)C)nc1
• InChI: InChI=1S/C24H41N7O.C22H35N3O2.C21H31F2N3O2.2CH4/c1-20(2)18-31(10-5-9-30-12-14-32-15-13-30)23-7-6-21(16-26-23)24-22(17-27-28-24)19-29(4)11-8-25-3;1-6-7-8-25(4)16-20-15-23-24-22(20)19-12-18(11-17(2)3)13-21(14-19)27-10-9-26-5;1-5-6-7-26(3)15-18-14-24-25-20(18)17-10-16(13-21(2,22)23)11-19(12-17)28-9-8-27-4;;/h6-7,16-17,20,25H,5,8-15,18-19H2,1-4H3,(H,27,28);12-15,17H,6-11,16H2,1-5H3,(H,23,24);10-12,14H,5-9,13,15H2,1-4H3,(H,24,25);2*1H4
• InChIKey: VELYIAVSBRUTKS-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 173.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.76
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The IUPAC name of N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 161276214) is N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

What is the SMILES notation for N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The canonical SMILES for N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(CC(C)(F)F)cc(OCCOC)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(CC(C)C)cc(OCCOC)c1.CNCCN(C)Cc1cn[nH]c1-c1ccc(N(CCCN2CCOCC2)CC(C)C)nc1.

What is the InChIKey of N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The InChIKey is VELYIAVSBRUTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O.C22H35N3O2.C21H31F2N3O2.2CH4/c1-20(2)18-31(10-5-9-30-12-14-32-15-13-30)23-7-6-21(16-26-23)24-22(17-27-28-24)19-29(4)11-8-25-3;1-6-7-8-25(4)16-20-15-23-24-22(20)19-12-18(11-17(2)3)13-21(14-19)27-10-9-26-5;1-5-6-7-26(3)15-18-14-24-25-20(18)17-10-16(13-21(2,22)23)11-19(12-17)28-9-8-27-4;;/h6-7,16-17,20,25H,5,8-15,18-19H2,1-4H3,(H,27,28);12-15,17H,6-11,16H2,1-5H3,(H,23,24);10-12,14H,5-9,13,15H2,1-4H3,(H,24,25);2*1H4.

What are the key properties of N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1244.76 g/mol, XLogP of 12.64, 37 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(2,2-difluoropropyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N-[[5-[3-(2-methoxyethoxy)-5-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 161276214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).