1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C39H44F2N10O4S — CID 177367662

IUPAC1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CCC#Cc4cc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)ccc4C#N)CC3)ccc12
InChIInChI=1S/C39H44F2N10O4S/c1-43-39(53)51(16-5-21-52)36-34-10-8-29(23-35(34)48(2)47-36)27-11-17-49(18-12-27)15-4-3-6-28-22-33(9-7-30(28)24-42)56(54)50-19-13-31(14-20-50)46-38-44-25-32(26-45-38)55-37(40)41/h7-10,21-23,25-27,31,37H,4-5,11-20H2,1-2H3,(H,43,53)(H,44,45,46)
InChIKeyILTVFUCPRMGGAX-UHFFFAOYSA-N
MW786.91 g/mol
LogP4.79
Rot. Bonds13

About 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 177367662) has the molecular formula C39H44F2N10O4S and a molecular weight of 786.91 g/mol. Its IUPAC name is 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

Compound Name1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
PubChem CID177367662
Molecular FormulaC39H44F2N10O4S
Molecular Weight786.91 g/mol
Exact Mass786.32
IUPAC Name1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CCC#Cc4cc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)ccc4C#N)CC3)ccc12
InChIInChI=1S/C39H44F2N10O4S/c1-43-39(53)51(16-5-21-52)36-34-10-8-29(23-35(34)48(2)47-36)27-11-17-49(18-12-27)15-4-3-6-28-22-33(9-7-30(28)24-42)56(54)50-19-13-31(14-20-50)46-38-44-25-32(26-45-38)55-37(40)41/h7-10,21-23,25-27,31,37H,4-5,11-20H2,1-2H3,(H,43,53)(H,44,45,46)
InChIKeyILTVFUCPRMGGAX-UHFFFAOYSA-N
XLogP4.79
TPSA161.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.91
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The IUPAC name of 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 177367662) is 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.
What is the SMILES notation for 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The canonical SMILES for 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CCC#Cc4cc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)ccc4C#N)CC3)ccc12.
What is the InChIKey of 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The InChIKey is ILTVFUCPRMGGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N10O4S/c1-43-39(53)51(16-5-21-52)36-34-10-8-29(23-35(34)48(2)47-36)27-11-17-49(18-12-27)15-4-3-6-28-22-33(9-7-30(28)24-42)56(54)50-19-13-31(14-20-50)46-38-44-25-32(26-45-38)55-37(40)41/h7-10,21-23,25-27,31,37H,4-5,11-20H2,1-2H3,(H,43,53)(H,44,45,46).
What are the key properties of 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 786.91 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 177367662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).