4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide

C54H54Cl2F4N10O8 — CID 138636515

IUPAC4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC(CO)C3)cc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C54H54Cl2F4N10O8/c1-29(72)39-22-67(42-12-9-34(19-38(39)42)64-53(78)66-14-4-13-54(59,60)28-66)25-46(75)68(35-10-11-35)23-44(73)63-21-33-17-32(18-41(56)50(33)58)37-6-3-8-43-48(37)51(52(61)77)65-70(43)26-47(76)69(36-15-30(16-36)27-71)24-45(74)62-20-31-5-2-7-40(55)49(31)57/h2-3,5-9,12,17-19,22,30,35-36,71H,4,10-11,13-16,20-21,23-28H2,1H3,(H2,61,77)(H,62,74)(H,63,73)(H,64,78)
InChIKeyPFBNVXLTDODJFD-UHFFFAOYSA-N
MW1117.99 g/mol
LogP7.03
Rot. Bonds19

About 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide

4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636515) has the molecular formula C54H54Cl2F4N10O8 and a molecular weight of 1117.99 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636515
Molecular FormulaC54H54Cl2F4N10O8
Molecular Weight1117.99 g/mol
Exact Mass1116.34
IUPAC Name4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC(CO)C3)cc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C54H54Cl2F4N10O8/c1-29(72)39-22-67(42-12-9-34(19-38(39)42)64-53(78)66-14-4-13-54(59,60)28-66)25-46(75)68(35-10-11-35)23-44(73)63-21-33-17-32(18-41(56)50(33)58)37-6-3-8-43-48(37)51(52(61)77)65-70(43)26-47(76)69(36-15-30(16-36)27-71)24-45(74)62-20-31-5-2-7-40(55)49(31)57/h2-3,5-9,12,17-19,22,30,35-36,71H,4,10-11,13-16,20-21,23-28H2,1H3,(H2,61,77)(H,62,74)(H,63,73)(H,64,78)
InChIKeyPFBNVXLTDODJFD-UHFFFAOYSA-N
XLogP7.03
TPSA234.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.99
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636515) is 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC(CO)C3)cc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is PFBNVXLTDODJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54Cl2F4N10O8/c1-29(72)39-22-67(42-12-9-34(19-38(39)42)64-53(78)66-14-4-13-54(59,60)28-66)25-46(75)68(35-10-11-35)23-44(73)63-21-33-17-32(18-41(56)50(33)58)37-6-3-8-43-48(37)51(52(61)77)65-70(43)26-47(76)69(36-15-30(16-36)27-71)24-45(74)62-20-31-5-2-7-40(55)49(31)57/h2-3,5-9,12,17-19,22,30,35-36,71H,4,10-11,13-16,20-21,23-28H2,1H3,(H2,61,77)(H,62,74)(H,63,73)(H,64,78).
What are the key properties of 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide?
4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1117.99 g/mol, XLogP of 7.03, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[2-[[2-[3-acetyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[3-(hydroxymethyl)cyclobutyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).