N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C46H72F3N5O10 — CID 11700757

About N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide

N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 11700757) has the molecular formula C46H72F3N5O10 and a molecular weight of 912.10 g/mol. Its IUPAC name is N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide
• PubChem CID: 11700757
• Molecular Formula: C46H72F3N5O10
• Molecular Weight: 912.10 g/mol
• Exact Mass: 911.52
• IUPAC Name: N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide
• SMILES: CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3C)[C@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H72F3N5O10/c1-12-35-45(9,61)38(57)30(7)54(11)24-25(2)23-44(8,60)39(28(5)36(55)29(6)42(59)63-35)64-43-37(56)34(22-26(3)62-43)53(10)21-15-20-51-41(58)31-16-14-19-50-40(31)52-33-18-13-17-32(27(33)4)46(47,48)49/h13-14,16-19,25-26,28-30,34-39,43,55-57,60-61H,12,15,20-24H2,1-11H3,(H,50,52)(H,51,58)/t25-,26+,28+,29-,30-,34-,35-,36-,37+,38-,39-,43-,44+,45+/m0/s1
• InChIKey: CIAVIJWBIOTURH-HRPUBBEBSA-N
• XLogP: 4.63
• TPSA: 206.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.10
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 11700757) is N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide is CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3C)[C@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide?

The InChIKey is CIAVIJWBIOTURH-HRPUBBEBSA-N. The full InChI is InChI=1S/C46H72F3N5O10/c1-12-35-45(9,61)38(57)30(7)54(11)24-25(2)23-44(8,60)39(28(5)36(55)29(6)42(59)63-35)64-43-37(56)34(22-26(3)62-43)53(10)21-15-20-51-41(58)31-16-14-19-50-40(31)52-33-18-13-17-32(27(33)4)46(47,48)49/h13-14,16-19,25-26,28-30,34-39,43,55-57,60-61H,12,15,20-24H2,1-11H3,(H,50,52)(H,51,58)/t25-,26+,28+,29-,30-,34-,35-,36-,37+,38-,39-,43-,44+,45+/m0/s1.

What are the key properties of N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide?

N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 912.10 g/mol, XLogP of 4.63, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S,3R,4S,6R)-2-[[(2S,3S,4S,5S,8S,10R,11S,12R,13S,14S)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 11700757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).