[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride

C44H43ClF8N6O8 — CID 118951027

IUPAC[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)OC(=O)c2c(OC(=O)C(F)(F)F)c(CC)c(-c3ccc4c(c3)cc(CN[C@@H](C)C(F)(F)F)n4C)[nH]c2=O)c1O.Cl
InChIInChI=1S/C44H42F8N6O8.ClH/c1-6-28-34(21-8-10-31-23(12-21)15-27(58(31)5)19-54-25(16-45)17-46)55-38(60)32(36(28)59)40(62)66-41(63)33-37(65-42(64)44(50,51)52)29(7-2)35(56-39(33)61)22-9-11-30-24(13-22)14-26(57(30)4)18-53-20(3)43(47,48)49;/h8-15,20,25,53-54H,6-7,16-19H2,1-5H3,(H,56,61)(H2,55,59,60);1H/t20-;/m0./s1
InChIKeyNDIHKAOYOHGAMZ-BDQAORGHSA-N
MW971.30 g/mol
LogP7.54
Rot. Bonds15

About [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride

[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride (PubChem CID 118951027) has the molecular formula C44H43ClF8N6O8 and a molecular weight of 971.30 g/mol. Its IUPAC name is [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride
PubChem CID118951027
Molecular FormulaC44H43ClF8N6O8
Molecular Weight971.30 g/mol
Exact Mass970.27
IUPAC Name[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)OC(=O)c2c(OC(=O)C(F)(F)F)c(CC)c(-c3ccc4c(c3)cc(CN[C@@H](C)C(F)(F)F)n4C)[nH]c2=O)c1O.Cl
InChIInChI=1S/C44H42F8N6O8.ClH/c1-6-28-34(21-8-10-31-23(12-21)15-27(58(31)5)19-54-25(16-45)17-46)55-38(60)32(36(28)59)40(62)66-41(63)33-37(65-42(64)44(50,51)52)29(7-2)35(56-39(33)61)22-9-11-30-24(13-22)14-26(57(30)4)18-53-20(3)43(47,48)49;/h8-15,20,25,53-54H,6-7,16-19H2,1-5H3,(H,56,61)(H2,55,59,60);1H/t20-;/m0./s1
InChIKeyNDIHKAOYOHGAMZ-BDQAORGHSA-N
XLogP7.54
TPSA189.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.30
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride?
The IUPAC name of [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride (CID 118951027) is [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride is CCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)OC(=O)c2c(OC(=O)C(F)(F)F)c(CC)c(-c3ccc4c(c3)cc(CN[C@@H](C)C(F)(F)F)n4C)[nH]c2=O)c1O.Cl.
What is the InChIKey of [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride?
The InChIKey is NDIHKAOYOHGAMZ-BDQAORGHSA-N. The full InChI is InChI=1S/C44H42F8N6O8.ClH/c1-6-28-34(21-8-10-31-23(12-21)15-27(58(31)5)19-54-25(16-45)17-46)55-38(60)32(36(28)59)40(62)66-41(63)33-37(65-42(64)44(50,51)52)29(7-2)35(56-39(33)61)22-9-11-30-24(13-22)14-26(57(30)4)18-53-20(3)43(47,48)49;/h8-15,20,25,53-54H,6-7,16-19H2,1-5H3,(H,56,61)(H2,55,59,60);1H/t20-;/m0./s1.
What are the key properties of [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride?
[5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride has a molecular weight of 971.30 g/mol, XLogP of 7.54, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-4-(2,2,2-trifluoroacetyl)oxy-1H-pyridine-3-carbonyl] 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 118951027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).