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

C51H59Cl2F2N13O7 — CID 138636508

IUPAC4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)N[C@H](CN(C)C)c1cc(-c2cccc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)CC2CCN(C)CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C51H59Cl2F2N13O7/c1-28(27-69)66(44(73)26-67-39-12-11-32(56)19-35(39)48(61-67)50(57)74)24-42(71)60-38(22-63(2)3)34-17-31(18-37(53)47(34)55)33-8-6-10-40-45(33)49(51(58)75)62-68(40)25-43(72)65(21-29-13-15-64(4)16-14-29)23-41(70)59-20-30-7-5-9-36(52)46(30)54/h5-12,17-19,28-29,38,69H,13-16,20-27,56H2,1-4H3,(H2,57,74)(H2,58,75)(H,59,70)(H,60,71)/t28-,38-/m1/s1
InChIKeyJHIBPAHKJIEVHI-LJTBLCAVSA-N
MW1075.02 g/mol
LogP3.53
Rot. Bonds21

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

4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636508) has the molecular formula C51H59Cl2F2N13O7 and a molecular weight of 1075.02 g/mol. Its IUPAC name is 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636508
Molecular FormulaC51H59Cl2F2N13O7
Molecular Weight1075.02 g/mol
Exact Mass1073.40
IUPAC Name4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)N[C@H](CN(C)C)c1cc(-c2cccc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)CC2CCN(C)CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C51H59Cl2F2N13O7/c1-28(27-69)66(44(73)26-67-39-12-11-32(56)19-35(39)48(61-67)50(57)74)24-42(71)60-38(22-63(2)3)34-17-31(18-37(53)47(34)55)33-8-6-10-40-45(33)49(51(58)75)62-68(40)25-43(72)65(21-29-13-15-64(4)16-14-29)23-41(70)59-20-30-7-5-9-36(52)46(30)54/h5-12,17-19,28-29,38,69H,13-16,20-27,56H2,1-4H3,(H2,57,74)(H2,58,75)(H,59,70)(H,60,71)/t28-,38-/m1/s1
InChIKeyJHIBPAHKJIEVHI-LJTBLCAVSA-N
XLogP3.53
TPSA273.37 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.02
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636508) is 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](CO)N(CC(=O)N[C@H](CN(C)C)c1cc(-c2cccc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)CC2CCN(C)CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21.
What is the InChIKey of 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is JHIBPAHKJIEVHI-LJTBLCAVSA-N. The full InChI is InChI=1S/C51H59Cl2F2N13O7/c1-28(27-69)66(44(73)26-67-39-12-11-32(56)19-35(39)48(61-67)50(57)74)24-42(71)60-38(22-63(2)3)34-17-31(18-37(53)47(34)55)33-8-6-10-40-45(33)49(51(58)75)62-68(40)25-43(72)65(21-29-13-15-64(4)16-14-29)23-41(70)59-20-30-7-5-9-36(52)46(30)54/h5-12,17-19,28-29,38,69H,13-16,20-27,56H2,1-4H3,(H2,57,74)(H2,58,75)(H,59,70)(H,60,71)/t28-,38-/m1/s1.
What are the key properties of 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1075.02 g/mol, XLogP of 3.53, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-[[2-[[2-(5-amino-3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]-2-(dimethylamino)ethyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).