N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

C38H46F5N9O4S — CID 177048801

About N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (PubChem CID 177048801) has the molecular formula C38H46F5N9O4S and a molecular weight of 819.90 g/mol. Its IUPAC name is N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.

Molecular Properties

• Compound Name: N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
• PubChem CID: 177048801
• Molecular Formula: C38H46F5N9O4S
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.33
• IUPAC Name: N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
• SMILES: Cn1nc(NC(=O)CCNC=O)c2ccc(C3CCN(CC(Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC(F)(F)F)CC3)cc21
• InChI: InChI=1S/C38H46F5N9O4S/c1-50-33-19-28(5-6-32(33)35(49-50)48-34(54)7-12-44-24-53)27-8-13-51(14-9-27)23-26(20-38(41,42)43)17-25-3-2-4-31(18-25)57(55)52-15-10-29(11-16-52)47-37-45-21-30(22-46-37)56-36(39)40/h2-6,18-19,21-22,24,26-27,29,36H,7-17,20,23H2,1H3,(H,44,53)(H,45,46,47)(H,48,49,54)
• InChIKey: VBHGEETZEPUVFZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The IUPAC name of N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (CID 177048801) is N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.

What is the SMILES notation for N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The canonical SMILES for N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is Cn1nc(NC(=O)CCNC=O)c2ccc(C3CCN(CC(Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC(F)(F)F)CC3)cc21.

What is the InChIKey of N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The InChIKey is VBHGEETZEPUVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F5N9O4S/c1-50-33-19-28(5-6-32(33)35(49-50)48-34(54)7-12-44-24-53)27-8-13-51(14-9-27)23-26(20-38(41,42)43)17-25-3-2-4-31(18-25)57(55)52-15-10-29(11-16-52)47-37-45-21-30(22-46-37)56-36(39)40/h2-6,18-19,21-22,24,26-27,29,36H,7-17,20,23H2,1H3,(H,44,53)(H,45,46,47)(H,48,49,54).

What are the key properties of N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide has a molecular weight of 819.90 g/mol, XLogP of 5.63, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is sourced from PubChem (CID 177048801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).