5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide

C46H46Cl2F4N10O7 — CID 138636228

IUPAC5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)O)c5ccccc54)C4CC(F)(F)C4)c3)ccc21
InChIInChI=1S/C46H46Cl2F4N10O7/c1-45(2,69)23-59(19-35(63)55-17-25-6-5-8-31(47)39(25)49)37(65)21-61-34-11-10-24(13-30(34)42(58-61)44(54)68)26-12-27(40(50)32(48)14-26)18-56-36(64)20-60(28-15-46(51,52)16-28)38(66)22-62-33-9-4-3-7-29(33)41(57-62)43(53)67/h3-14,28,43,67,69H,15-23,53H2,1-2H3,(H2,54,68)(H,55,63)(H,56,64)
InChIKeyWCKWFYGMIMZWPM-UHFFFAOYSA-N
MW997.83 g/mol
LogP4.55
Rot. Bonds18

About 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide

5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636228) has the molecular formula C46H46Cl2F4N10O7 and a molecular weight of 997.83 g/mol. Its IUPAC name is 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636228
Molecular FormulaC46H46Cl2F4N10O7
Molecular Weight997.83 g/mol
Exact Mass996.29
IUPAC Name5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)O)c5ccccc54)C4CC(F)(F)C4)c3)ccc21
InChIInChI=1S/C46H46Cl2F4N10O7/c1-45(2,69)23-59(19-35(63)55-17-25-6-5-8-31(47)39(25)49)37(65)21-61-34-11-10-24(13-30(34)42(58-61)44(54)68)26-12-27(40(50)32(48)14-26)18-56-36(64)20-60(28-15-46(51,52)16-28)38(66)22-62-33-9-4-3-7-29(33)41(57-62)43(53)67/h3-14,28,43,67,69H,15-23,53H2,1-2H3,(H2,54,68)(H,55,63)(H,56,64)
InChIKeyWCKWFYGMIMZWPM-UHFFFAOYSA-N
XLogP4.55
TPSA244.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.83
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636228) is 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)O)c5ccccc54)C4CC(F)(F)C4)c3)ccc21.
What is the InChIKey of 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is WCKWFYGMIMZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl2F4N10O7/c1-45(2,69)23-59(19-35(63)55-17-25-6-5-8-31(47)39(25)49)37(65)21-61-34-11-10-24(13-30(34)42(58-61)44(54)68)26-12-27(40(50)32(48)14-26)18-56-36(64)20-60(28-15-46(51,52)16-28)38(66)22-62-33-9-4-3-7-29(33)41(57-62)43(53)67/h3-14,28,43,67,69H,15-23,53H2,1-2H3,(H2,54,68)(H,55,63)(H,56,64).
What are the key properties of 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 997.83 g/mol, XLogP of 4.55, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-(3,3-difluorocyclobutyl)amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).