5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide

C48H48Cl2F2N10O6 — CID 138636287

IUPAC5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](C1CC1)N(CC(=O)NCc1ccc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H](C)C2CC2)c(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C48H48Cl2F2N10O6/c1-25(27-10-11-27)59(40(65)23-61-36-9-4-3-7-33(36)45(57-61)47(53)67)22-39(64)56-20-31-14-16-32(42(50)44(31)52)29-15-17-37-34(18-29)46(48(54)68)58-62(37)24-41(66)60(26(2)28-12-13-28)21-38(63)55-19-30-6-5-8-35(49)43(30)51/h3-9,14-18,25-28H,10-13,19-24H2,1-2H3,(H2,53,67)(H2,54,68)(H,55,63)(H,56,64)/t25-,26+/m1/s1
InChIKeyDCQIYADBVMZDOW-FTJBHMTQSA-N
MW969.88 g/mol
LogP5.72
Rot. Bonds19

About 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide

5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636287) has the molecular formula C48H48Cl2F2N10O6 and a molecular weight of 969.88 g/mol. Its IUPAC name is 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636287
Molecular FormulaC48H48Cl2F2N10O6
Molecular Weight969.88 g/mol
Exact Mass968.31
IUPAC Name5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](C1CC1)N(CC(=O)NCc1ccc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H](C)C2CC2)c(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C48H48Cl2F2N10O6/c1-25(27-10-11-27)59(40(65)23-61-36-9-4-3-7-33(36)45(57-61)47(53)67)22-39(64)56-20-31-14-16-32(42(50)44(31)52)29-15-17-37-34(18-29)46(48(54)68)58-62(37)24-41(66)60(26(2)28-12-13-28)21-38(63)55-19-30-6-5-8-35(49)43(30)51/h3-9,14-18,25-28H,10-13,19-24H2,1-2H3,(H2,53,67)(H2,54,68)(H,55,63)(H,56,64)/t25-,26+/m1/s1
InChIKeyDCQIYADBVMZDOW-FTJBHMTQSA-N
XLogP5.72
TPSA220.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.88
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636287) is 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](C1CC1)N(CC(=O)NCc1ccc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H](C)C2CC2)c(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is DCQIYADBVMZDOW-FTJBHMTQSA-N. The full InChI is InChI=1S/C48H48Cl2F2N10O6/c1-25(27-10-11-27)59(40(65)23-61-36-9-4-3-7-33(36)45(57-61)47(53)67)22-39(64)56-20-31-14-16-32(42(50)44(31)52)29-15-17-37-34(18-29)46(48(54)68)58-62(37)24-41(66)60(26(2)28-12-13-28)21-38(63)55-19-30-6-5-8-35(49)43(30)51/h3-9,14-18,25-28H,10-13,19-24H2,1-2H3,(H2,53,67)(H2,54,68)(H,55,63)(H,56,64)/t25-,26+/m1/s1.
What are the key properties of 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 969.88 g/mol, XLogP of 5.72, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(1R)-1-cyclopropylethyl]amino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).