N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide

C46H43Cl2F5N8O6 — CID 138636297

IUPACN-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2cccc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(=O)C(F)(F)F)c5ccccc54)C(C)C)c3)c12
InChIInChI=1S/C46H43Cl2F5N8O6/c1-24(2)58(38(65)22-60-34-14-7-6-11-31(34)44(57-60)45(67)46(51,52)53)21-37(64)55-19-29-16-28(17-33(48)42(29)50)30-12-9-15-35-40(30)43(26(5)62)56-61(35)23-39(66)59(25(3)4)20-36(63)54-18-27-10-8-13-32(47)41(27)49/h6-17,24-25H,18-23H2,1-5H3,(H,54,63)(H,55,64)
InChIKeyWPJSEOIAMDKXGS-UHFFFAOYSA-N
MW969.80 g/mol
LogP7.69
Rot. Bonds17

About N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide

N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide (PubChem CID 138636297) has the molecular formula C46H43Cl2F5N8O6 and a molecular weight of 969.80 g/mol. Its IUPAC name is N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide
PubChem CID138636297
Molecular FormulaC46H43Cl2F5N8O6
Molecular Weight969.80 g/mol
Exact Mass968.26
IUPAC NameN-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2cccc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(=O)C(F)(F)F)c5ccccc54)C(C)C)c3)c12
InChIInChI=1S/C46H43Cl2F5N8O6/c1-24(2)58(38(65)22-60-34-14-7-6-11-31(34)44(57-60)45(67)46(51,52)53)21-37(64)55-19-29-16-28(17-33(48)42(29)50)30-12-9-15-35-40(30)43(26(5)62)56-61(35)23-39(66)59(25(3)4)20-36(63)54-18-27-10-8-13-32(47)41(27)49/h6-17,24-25H,18-23H2,1-5H3,(H,54,63)(H,55,64)
InChIKeyWPJSEOIAMDKXGS-UHFFFAOYSA-N
XLogP7.69
TPSA168.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.80
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide?
The IUPAC name of N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide (CID 138636297) is N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide?
The canonical SMILES for N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2cccc(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(=O)C(F)(F)F)c5ccccc54)C(C)C)c3)c12.
What is the InChIKey of N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide?
The InChIKey is WPJSEOIAMDKXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43Cl2F5N8O6/c1-24(2)58(38(65)22-60-34-14-7-6-11-31(34)44(57-60)45(67)46(51,52)53)21-37(64)55-19-29-16-28(17-33(48)42(29)50)30-12-9-15-35-40(30)43(26(5)62)56-61(35)23-39(66)59(25(3)4)20-36(63)54-18-27-10-8-13-32(47)41(27)49/h6-17,24-25H,18-23H2,1-5H3,(H,54,63)(H,55,64).
What are the key properties of N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide?
N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide has a molecular weight of 969.80 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-N-propan-2-yl-2-[3-(2,2,2-trifluoroacetyl)indazol-1-yl]acetamide is sourced from PubChem (CID 138636297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).