4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C51H56Cl2F2N12O8 — CID 163432471

IUPAC4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2c(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5cc(NC(=O)NC(C)(C)C)ccc54)C4CC4)c3)cccc21
InChIInChI=1S/C51H56Cl2F2N12O8/c1-26(2)38(25-68)65(22-40(70)58-19-27-8-6-10-34(52)44(27)54)42(72)24-67-37-11-7-9-32(43(37)47(63-67)49(57)74)28-16-29(45(55)35(53)17-28)20-59-39(69)21-64(31-13-14-31)41(71)23-66-36-15-12-30(60-50(75)61-51(3,4)5)18-33(36)46(62-66)48(56)73/h6-12,15-18,26,31,38,68H,13-14,19-25H2,1-5H3,(H2,56,73)(H2,57,74)(H,58,70)(H,59,69)(H2,60,61,75)/t38-/m0/s1
InChIKeyARRUILOOFJXRBK-LHEWISCISA-N
MW1073.99 g/mol
LogP5.23
Rot. Bonds20

About 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 163432471) has the molecular formula C51H56Cl2F2N12O8 and a molecular weight of 1073.99 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID163432471
Molecular FormulaC51H56Cl2F2N12O8
Molecular Weight1073.99 g/mol
Exact Mass1072.37
IUPAC Name4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2c(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5cc(NC(=O)NC(C)(C)C)ccc54)C4CC4)c3)cccc21
InChIInChI=1S/C51H56Cl2F2N12O8/c1-26(2)38(25-68)65(22-40(70)58-19-27-8-6-10-34(52)44(27)54)42(72)24-67-37-11-7-9-32(43(37)47(63-67)49(57)74)28-16-29(45(55)35(53)17-28)20-59-39(69)21-64(31-13-14-31)41(71)23-66-36-15-12-30(60-50(75)61-51(3,4)5)18-33(36)46(62-66)48(56)73/h6-12,15-18,26,31,38,68H,13-14,19-25H2,1-5H3,(H2,56,73)(H2,57,74)(H,58,70)(H,59,69)(H2,60,61,75)/t38-/m0/s1
InChIKeyARRUILOOFJXRBK-LHEWISCISA-N
XLogP5.23
TPSA282.00 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.99
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Related Compounds

5-(Tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299683
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
CID 130299863
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
CID 130299987
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazole-3-carboxamide
CID 130300006
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
CID 130300248
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300317
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322370
1-(2-((1R,3S,5R)-3-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322423
1-(2-((2S,4R)-2-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322436
5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299557
5-(Benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299562
2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299592

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 163432471) is 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2c(-c3cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn4nc(C(N)=O)c5cc(NC(=O)NC(C)(C)C)ccc54)C4CC4)c3)cccc21.
What is the InChIKey of 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ARRUILOOFJXRBK-LHEWISCISA-N. The full InChI is InChI=1S/C51H56Cl2F2N12O8/c1-26(2)38(25-68)65(22-40(70)58-19-27-8-6-10-34(52)44(27)54)42(72)24-67-37-11-7-9-32(43(37)47(63-67)49(57)74)28-16-29(45(55)35(53)17-28)20-59-39(69)21-64(31-13-14-31)41(71)23-66-36-15-12-30(60-50(75)61-51(3,4)5)18-33(36)46(62-66)48(56)73/h6-12,15-18,26,31,38,68H,13-14,19-25H2,1-5H3,(H2,56,73)(H2,57,74)(H,58,70)(H,59,69)(H2,60,61,75)/t38-/m0/s1.
What are the key properties of 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1073.99 g/mol, XLogP of 5.23, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[2-[[2-[5-(tert-butylcarbamoylamino)-3-carbamoylindazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 163432471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).