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

C46H44Cl2F2N10O8 — CID 138636520

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

4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636520) has the molecular formula C46H44Cl2F2N10O8 and a molecular weight of 973.82 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 138636520
• Molecular Formula: C46H44Cl2F2N10O8
• Molecular Weight: 973.82 g/mol
• Exact Mass: 972.27
• IUPAC Name: 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CCOC3)cc(Cl)c2F)[C@H]2CCOC2)c2ccccc12
• InChI: InChI=1S/C46H44Cl2F2N10O8/c47-32-8-3-5-25(41(32)49)17-53-36(61)19-58(29-12-14-68-24-29)39(64)22-60-35-10-4-7-30(40(35)44(56-60)46(52)66)26-15-27(42(50)33(48)16-26)18-54-37(62)20-57(28-11-13-67-23-28)38(63)21-59-34-9-2-1-6-31(34)43(55-59)45(51)65/h1-10,15-16,28-29H,11-14,17-24H2,(H2,51,65)(H2,52,66)(H,53,61)(H,54,62)/t28-,29?/m0/s1
• InChIKey: DKYAADNHPMTSGK-XLTVJXRZSA-N
• XLogP: 3.70
• TPSA: 239.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.82
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636520) is 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cc(-c3cccc4c3c(C(N)=O)nn4CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CCOC3)cc(Cl)c2F)[C@H]2CCOC2)c2ccccc12.

What is the InChIKey of 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is DKYAADNHPMTSGK-XLTVJXRZSA-N. The full InChI is InChI=1S/C46H44Cl2F2N10O8/c47-32-8-3-5-25(41(32)49)17-53-36(61)19-58(29-12-14-68-24-29)39(64)22-60-35-10-4-7-30(40(35)44(56-60)46(52)66)26-15-27(42(50)33(48)16-26)18-54-37(62)20-57(28-11-13-67-23-28)38(63)21-59-34-9-2-1-6-31(34)43(55-59)45(51)65/h1-10,15-16,28-29H,11-14,17-24H2,(H2,51,65)(H2,52,66)(H,53,61)(H,54,62)/t28-,29?/m0/s1.

What are the key properties of 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 973.82 g/mol, XLogP of 3.70, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(3S)-oxolan-3-yl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(oxolan-3-yl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).