2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

C45H52ClFN4O7 — CID 170645470

About 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 170645470) has the molecular formula C45H52ClFN4O7 and a molecular weight of 815.38 g/mol. Its IUPAC name is 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
• PubChem CID: 170645470
• Molecular Formula: C45H52ClFN4O7
• Molecular Weight: 815.38 g/mol
• Exact Mass: 814.35
• IUPAC Name: 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CN(C)[C@H]4CCOC[C@@H]4O)c(OC)c3)c2Cl)cc(F)c1CN(C)C1CCC(CC(=O)O)CC1
• InChI: InChI=1S/C45H52ClFN4O7/c1-49(29-14-12-27(13-15-29)18-44(53)54)24-35-37(47)19-28(20-41(35)55-3)31-8-6-10-33(45(31)46)32-9-7-11-38-34(32)23-48-51(38)30-21-42(56-4)36(43(22-30)57-5)25-50(2)39-16-17-58-26-40(39)52/h6-11,19-23,27,29,39-40,52H,12-18,24-26H2,1-5H3,(H,53,54)/t27?,29?,39-,40-/m0/s1
• InChIKey: WDENPCJCJWUIHW-KDVQVBNTSA-N
• XLogP: 8.22
• TPSA: 118.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.38
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (CID 170645470) is 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CN(C)[C@H]4CCOC[C@@H]4O)c(OC)c3)c2Cl)cc(F)c1CN(C)C1CCC(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

The InChIKey is WDENPCJCJWUIHW-KDVQVBNTSA-N. The full InChI is InChI=1S/C45H52ClFN4O7/c1-49(29-14-12-27(13-15-29)18-44(53)54)24-35-37(47)19-28(20-41(35)55-3)31-8-6-10-33(45(31)46)32-9-7-11-38-34(32)23-48-51(38)30-21-42(56-4)36(43(22-30)57-5)25-50(2)39-16-17-58-26-40(39)52/h6-11,19-23,27,29,39-40,52H,12-18,24-26H2,1-5H3,(H,53,54)/t27?,29?,39-,40-/m0/s1.

What are the key properties of 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?

2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 815.38 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 170645470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).