1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide

C46H48Cl2F2N10O7 — CID 138636278

IUPAC1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide
SMILESCCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccc(-c3ccc(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5ccccc54)C(C)CCO)c(F)c3Cl)cc21
InChIInChI=1S/C46H48Cl2F2N10O7/c1-4-25(2)57(21-36(62)53-19-28-8-7-10-33(47)41(28)49)38(64)24-60-35-18-27(12-15-32(35)44(56-60)46(52)67)30-14-13-29(42(50)40(30)48)20-54-37(63)22-58(26(3)16-17-61)39(65)23-59-34-11-6-5-9-31(34)43(55-59)45(51)66/h5-15,18,25-26,61H,4,16-17,19-24H2,1-3H3,(H2,51,66)(H2,52,67)(H,53,62)(H,54,63)
InChIKeyWXIWUERMMYCCHG-UHFFFAOYSA-N
MW961.85 g/mol
LogP4.70
Rot. Bonds20

About 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide

1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide (PubChem CID 138636278) has the molecular formula C46H48Cl2F2N10O7 and a molecular weight of 961.85 g/mol. Its IUPAC name is 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide
PubChem CID138636278
Molecular FormulaC46H48Cl2F2N10O7
Molecular Weight961.85 g/mol
Exact Mass960.31
IUPAC Name1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide
SMILESCCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccc(-c3ccc(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5ccccc54)C(C)CCO)c(F)c3Cl)cc21
InChIInChI=1S/C46H48Cl2F2N10O7/c1-4-25(2)57(21-36(62)53-19-28-8-7-10-33(47)41(28)49)38(64)24-60-35-18-27(12-15-32(35)44(56-60)46(52)67)30-14-13-29(42(50)40(30)48)20-54-37(63)22-58(26(3)16-17-61)39(65)23-59-34-11-6-5-9-31(34)43(55-59)45(51)66/h5-15,18,25-26,61H,4,16-17,19-24H2,1-3H3,(H2,51,66)(H2,52,67)(H,53,62)(H,54,63)
InChIKeyWXIWUERMMYCCHG-UHFFFAOYSA-N
XLogP4.70
TPSA240.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.85
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide (CID 138636278) is 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide is CCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccc(-c3ccc(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5ccccc54)C(C)CCO)c(F)c3Cl)cc21.
What is the InChIKey of 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide?
The InChIKey is WXIWUERMMYCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2F2N10O7/c1-4-25(2)57(21-36(62)53-19-28-8-7-10-33(47)41(28)49)38(64)24-60-35-18-27(12-15-32(35)44(56-60)46(52)67)30-14-13-29(42(50)40(30)48)20-54-37(63)22-58(26(3)16-17-61)39(65)23-59-34-11-6-5-9-31(34)43(55-59)45(51)66/h5-15,18,25-26,61H,4,16-17,19-24H2,1-3H3,(H2,51,66)(H2,52,67)(H,53,62)(H,54,63).
What are the key properties of 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide?
1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide has a molecular weight of 961.85 g/mol, XLogP of 4.70, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-(4-hydroxybutan-2-yl)amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]indazole-3-carboxamide is sourced from PubChem (CID 138636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).