6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride

C44H45ClF8N6O9 — CID 118951025

IUPAC6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F.Cl
InChIInChI=1S/C23H21F6N3O5.C21H23F2N3O4.ClH/c1-4-14-17(31-19(33)16(20(34)35)18(14)37-21(36)23(27,28)29)11-5-6-15-12(7-11)8-13(32(15)3)9-30-10(2)22(24,25)26;1-3-15-18(25-20(28)17(19(15)27)21(29)30)11-4-5-16-12(6-11)7-14(26(16)2)10-24-13(8-22)9-23;/h5-8,10,30H,4,9H2,1-3H3,(H,31,33)(H,34,35);4-7,13,24H,3,8-10H2,1-2H3,(H,29,30)(H2,25,27,28);1H/t10-;;/m0../s1
InChIKeyGJBITWXZLQYLFW-XRIOVQLTSA-N
MW989.31 g/mol
LogP7.62
Rot. Bonds15

About 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride

6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride (PubChem CID 118951025) has the molecular formula C44H45ClF8N6O9 and a molecular weight of 989.31 g/mol. Its IUPAC name is 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride
PubChem CID118951025
Molecular FormulaC44H45ClF8N6O9
Molecular Weight989.31 g/mol
Exact Mass988.28
IUPAC Name6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F.Cl
InChIInChI=1S/C23H21F6N3O5.C21H23F2N3O4.ClH/c1-4-14-17(31-19(33)16(20(34)35)18(14)37-21(36)23(27,28)29)11-5-6-15-12(7-11)8-13(32(15)3)9-30-10(2)22(24,25)26;1-3-15-18(25-20(28)17(19(15)27)21(29)30)11-4-5-16-12(6-11)7-14(26(16)2)10-24-13(8-22)9-23;/h5-8,10,30H,4,9H2,1-3H3,(H,31,33)(H,34,35);4-7,13,24H,3,8-10H2,1-2H3,(H,29,30)(H2,25,27,28);1H/t10-;;/m0../s1
InChIKeyGJBITWXZLQYLFW-XRIOVQLTSA-N
XLogP7.62
TPSA220.77 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.31
LogP ≤ 57.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride?
The IUPAC name of 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride (CID 118951025) is 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride is CCc1c(-c2ccc3c(c2)cc(CNC(CF)CF)n3C)[nH]c(=O)c(C(=O)O)c1O.CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F.Cl.
What is the InChIKey of 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride?
The InChIKey is GJBITWXZLQYLFW-XRIOVQLTSA-N. The full InChI is InChI=1S/C23H21F6N3O5.C21H23F2N3O4.ClH/c1-4-14-17(31-19(33)16(20(34)35)18(14)37-21(36)23(27,28)29)11-5-6-15-12(7-11)8-13(32(15)3)9-30-10(2)22(24,25)26;1-3-15-18(25-20(28)17(19(15)27)21(29)30)11-4-5-16-12(6-11)7-14(26(16)2)10-24-13(8-22)9-23;/h5-8,10,30H,4,9H2,1-3H3,(H,31,33)(H,34,35);4-7,13,24H,3,8-10H2,1-2H3,(H,29,30)(H2,25,27,28);1H/t10-;;/m0../s1.
What are the key properties of 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride?
6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride has a molecular weight of 989.31 g/mol, XLogP of 7.62, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1,3-difluoropropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;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-carboxylic acid;hydrochloride is sourced from PubChem (CID 118951025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).