4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

C50H47Cl2F2N11O8 — CID 138636398

About 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636398) has the molecular formula C50H47Cl2F2N11O8 and a molecular weight of 1038.90 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 138636398
• Molecular Formula: C50H47Cl2F2N11O8
• Molecular Weight: 1038.90 g/mol
• Exact Mass: 1037.30
• IUPAC Name: 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)CC3(O)COC3)cc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12
• InChI: InChI=1S/C50H47Cl2F2N11O8/c1-27(2)63(43(70)22-64-38-11-10-29(33-15-56-26-57-16-33)13-35(38)47(60-64)28(3)66)20-41(68)59-18-32-12-31(14-37(52)46(32)54)34-7-5-9-39-44(34)48(49(55)71)61-65(39)21-42(69)62(23-50(72)24-73-25-50)19-40(67)58-17-30-6-4-8-36(51)45(30)53/h4-16,26-27,72H,17-25H2,1-3H3,(H2,55,71)(H,58,67)(H,59,68)
• InChIKey: ZHODELOLHFZDFT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 249.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636398) is 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)CC3(O)COC3)cc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12.

What is the InChIKey of 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is ZHODELOLHFZDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47Cl2F2N11O8/c1-27(2)63(43(70)22-64-38-11-10-29(33-15-56-26-57-16-33)13-35(38)47(60-64)28(3)66)20-41(68)59-18-32-12-31(14-37(52)46(32)54)34-7-5-9-39-44(34)48(49(55)71)61-65(39)21-42(69)62(23-50(72)24-73-25-50)19-40(67)58-17-30-6-4-8-36(51)45(30)53/h4-16,26-27,72H,17-25H2,1-3H3,(H2,55,71)(H,58,67)(H,59,68).

What are the key properties of 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1038.90 g/mol, XLogP of 4.86, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-propan-2-ylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-hydroxyoxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).