4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide

C53H51Cl2F2N9O7 — CID 138636519

IUPAC4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3cccc(-c4cccc5c4c(C(N)=O)nn5CC(=O)N(CC(=O)NCc4cccc(Cl)c4F)C(C)C(C)C)c3Cl)c2F)C2CC(O)C2)c2ccccc12
InChIInChI=1S/C53H51Cl2F2N9O7/c1-28(2)29(3)63(24-43(69)59-23-31-11-7-17-39(54)49(31)56)45(71)26-66-42-20-10-13-34(47(42)52(62-66)53(58)73)35-14-8-15-36(48(35)55)37-16-9-18-40(50(37)57)60-44(70)25-64(32-21-33(68)22-32)46(72)27-65-41-19-6-5-12-38(41)51(61-65)30(4)67/h5-20,28-29,32-33,68H,21-27H2,1-4H3,(H2,58,73)(H,59,69)(H,60,70)
InChIKeySVLKRYMPSROFGF-UHFFFAOYSA-N
MW1034.95 g/mol
LogP7.79
Rot. Bonds18

About 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide

4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636519) has the molecular formula C53H51Cl2F2N9O7 and a molecular weight of 1034.95 g/mol. Its IUPAC name is 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636519
Molecular FormulaC53H51Cl2F2N9O7
Molecular Weight1034.95 g/mol
Exact Mass1033.33
IUPAC Name4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3cccc(-c4cccc5c4c(C(N)=O)nn5CC(=O)N(CC(=O)NCc4cccc(Cl)c4F)C(C)C(C)C)c3Cl)c2F)C2CC(O)C2)c2ccccc12
InChIInChI=1S/C53H51Cl2F2N9O7/c1-28(2)29(3)63(24-43(69)59-23-31-11-7-17-39(54)49(31)56)45(71)26-66-42-20-10-13-34(47(42)52(62-66)53(58)73)35-14-8-15-36(48(35)55)37-16-9-18-40(50(37)57)60-44(70)25-64(32-21-33(68)22-32)46(72)27-65-41-19-6-5-12-38(41)51(61-65)30(4)67/h5-20,28-29,32-33,68H,21-27H2,1-4H3,(H2,58,73)(H,59,69)(H,60,70)
InChIKeySVLKRYMPSROFGF-UHFFFAOYSA-N
XLogP7.79
TPSA214.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.95
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636519) is 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3cccc(-c4cccc5c4c(C(N)=O)nn5CC(=O)N(CC(=O)NCc4cccc(Cl)c4F)C(C)C(C)C)c3Cl)c2F)C2CC(O)C2)c2ccccc12.
What is the InChIKey of 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is SVLKRYMPSROFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51Cl2F2N9O7/c1-28(2)29(3)63(24-43(69)59-23-31-11-7-17-39(54)49(31)56)45(71)26-66-42-20-10-13-34(47(42)52(62-66)53(58)73)35-14-8-15-36(48(35)55)37-16-9-18-40(50(37)57)60-44(70)25-64(32-21-33(68)22-32)46(72)27-65-41-19-6-5-12-38(41)51(61-65)30(4)67/h5-20,28-29,32-33,68H,21-27H2,1-4H3,(H2,58,73)(H,59,69)(H,60,70).
What are the key properties of 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?
4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1034.95 g/mol, XLogP of 7.79, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[2-[[2-(3-acetylindazol-1-yl)acetyl]-(3-hydroxycyclobutyl)amino]acetyl]amino]-2-fluorophenyl]-2-chlorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methylbutan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).