4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid

C42H48ClFN6O7 — CID 170645316

About 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645316) has the molecular formula C42H48ClFN6O7 and a molecular weight of 803.33 g/mol. Its IUPAC name is 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645316
• Molecular Formula: C42H48ClFN6O7
• Molecular Weight: 803.33 g/mol
• Exact Mass: 802.33
• IUPAC Name: 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5cc(F)c(CN(C)C6CCC(C(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
• InChI: InChI=1S/C42H48ClFN6O7/c1-48(25-14-12-24(13-15-25)42(52)53)21-30-32(44)18-33(46-40(30)55-4)28-10-6-9-27(39(28)43)26-8-7-11-34-29(26)20-45-50(34)38-19-37(54-3)31(41(47-38)56-5)22-49(2)35-16-17-57-23-36(35)51/h6-11,18-20,24-25,35-36,51H,12-17,21-23H2,1-5H3,(H,52,53)/t24?,25?,35-,36+/m1/s1
• InChIKey: OXNKRLIPNMDFJT-KQYQYAFZSA-N
• XLogP: 6.62
• TPSA: 144.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.33
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645316) is 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(-c5cc(F)c(CN(C)C6CCC(C(=O)O)CC6)c(OC)n5)c4Cl)cccc32)nc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O.

What is the InChIKey of 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is OXNKRLIPNMDFJT-KQYQYAFZSA-N. The full InChI is InChI=1S/C42H48ClFN6O7/c1-48(25-14-12-24(13-15-25)42(52)53)21-30-32(44)18-33(46-40(30)55-4)28-10-6-9-27(39(28)43)26-8-7-11-34-29(26)20-45-50(34)38-19-37(54-3)31(41(47-38)56-5)22-49(2)35-16-17-57-23-36(35)51/h6-11,18-20,24-25,35-36,51H,12-17,21-23H2,1-5H3,(H,52,53)/t24?,25?,35-,36+/m1/s1.

What are the key properties of 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 803.33 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).