6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide

C45H44F4N8O6 — CID 154655608

IUPAC6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
SMILESCCOc1cc2nc([C@]34CCOC[C@H]3C4)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(C34CCC(C)(C3)OC4)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C45H44F4N8O6/c1-3-61-32-15-37-55-35(45-12-14-60-22-26(45)17-45)21-57(37)18-30(32)53-42(59)38-25(7-8-28(51-38)40(48)49)9-13-62-33-16-36-54-34(44-11-10-43(2,23-44)63-24-44)20-56(36)19-31(33)52-41(58)29-6-4-5-27(50-29)39(46)47/h4-8,15-16,18-21,26,39-40H,3,9-14,17,22-24H2,1-2H3,(H,52,58)(H,53,59)/t26-,43?,44?,45+/m1/s1
InChIKeyZHDHCOOKXFQJSS-XEXYIAIASA-N
MW868.89 g/mol
LogP8.06
Rot. Bonds14

About 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide

6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide (PubChem CID 154655608) has the molecular formula C45H44F4N8O6 and a molecular weight of 868.89 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
PubChem CID154655608
Molecular FormulaC45H44F4N8O6
Molecular Weight868.89 g/mol
Exact Mass868.33
IUPAC Name6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
SMILESCCOc1cc2nc([C@]34CCOC[C@H]3C4)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(C34CCC(C)(C3)OC4)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C45H44F4N8O6/c1-3-61-32-15-37-55-35(45-12-14-60-22-26(45)17-45)21-57(37)18-30(32)53-42(59)38-25(7-8-28(51-38)40(48)49)9-13-62-33-16-36-54-34(44-11-10-43(2,23-44)63-24-44)20-56(36)19-31(33)52-41(58)29-6-4-5-27(50-29)39(46)47/h4-8,15-16,18-21,26,39-40H,3,9-14,17,22-24H2,1-2H3,(H,52,58)(H,53,59)/t26-,43?,44?,45+/m1/s1
InChIKeyZHDHCOOKXFQJSS-XEXYIAIASA-N
XLogP8.06
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.89
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide (CID 154655608) is 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide is CCOc1cc2nc([C@]34CCOC[C@H]3C4)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(C34CCC(C)(C3)OC4)cn2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The InChIKey is ZHDHCOOKXFQJSS-XEXYIAIASA-N. The full InChI is InChI=1S/C45H44F4N8O6/c1-3-61-32-15-37-55-35(45-12-14-60-22-26(45)17-45)21-57(37)18-30(32)53-42(59)38-25(7-8-28(51-38)40(48)49)9-13-62-33-16-36-54-34(44-11-10-43(2,23-44)63-24-44)20-56(36)19-31(33)52-41(58)29-6-4-5-27(50-29)39(46)47/h4-8,15-16,18-21,26,39-40H,3,9-14,17,22-24H2,1-2H3,(H,52,58)(H,53,59)/t26-,43?,44?,45+/m1/s1.
What are the key properties of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide has a molecular weight of 868.89 g/mol, XLogP of 8.06, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 154655608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).