1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid

C39H35FN14O4 — CID 156708552

IUPAC1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cn3cc(C4CC4CCOc4ccc(-n5ccnn5)c(CNC(=O)c5cn(Cc6cn7cc(C8CC8)ccc7n6)nn5)c4F)ccc3n2)nn1
InChIInChI=1S/C39H35FN14O4/c40-37-30(14-41-38(55)31-21-52(48-45-31)19-27-17-50-15-25(23-1-2-23)3-7-35(50)43-27)33(54-11-10-42-47-54)5-6-34(37)58-12-9-24-13-29(24)26-4-8-36-44-28(18-51(36)16-26)20-53-22-32(39(56)57)46-49-53/h3-8,10-11,15-18,21-24,29H,1-2,9,12-14,19-20H2,(H,41,55)(H,56,57)
InChIKeyJELBGAHOAQPAOZ-UHFFFAOYSA-N
MW782.80 g/mol
LogP4.06
Rot. Bonds15

About 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid

1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid (PubChem CID 156708552) has the molecular formula C39H35FN14O4 and a molecular weight of 782.80 g/mol. Its IUPAC name is 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid
PubChem CID156708552
Molecular FormulaC39H35FN14O4
Molecular Weight782.80 g/mol
Exact Mass782.29
IUPAC Name1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cn3cc(C4CC4CCOc4ccc(-n5ccnn5)c(CNC(=O)c5cn(Cc6cn7cc(C8CC8)ccc7n6)nn5)c4F)ccc3n2)nn1
InChIInChI=1S/C39H35FN14O4/c40-37-30(14-41-38(55)31-21-52(48-45-31)19-27-17-50-15-25(23-1-2-23)3-7-35(50)43-27)33(54-11-10-42-47-54)5-6-34(37)58-12-9-24-13-29(24)26-4-8-36-44-28(18-51(36)16-26)20-53-22-32(39(56)57)46-49-53/h3-8,10-11,15-18,21-24,29H,1-2,9,12-14,19-20H2,(H,41,55)(H,56,57)
InChIKeyJELBGAHOAQPAOZ-UHFFFAOYSA-N
XLogP4.06
TPSA202.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid (CID 156708552) is 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2cn3cc(C4CC4CCOc4ccc(-n5ccnn5)c(CNC(=O)c5cn(Cc6cn7cc(C8CC8)ccc7n6)nn5)c4F)ccc3n2)nn1.
What is the InChIKey of 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is JELBGAHOAQPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN14O4/c40-37-30(14-41-38(55)31-21-52(48-45-31)19-27-17-50-15-25(23-1-2-23)3-7-35(50)43-27)33(54-11-10-42-47-54)5-6-34(37)58-12-9-24-13-29(24)26-4-8-36-44-28(18-51(36)16-26)20-53-22-32(39(56)57)46-49-53/h3-8,10-11,15-18,21-24,29H,1-2,9,12-14,19-20H2,(H,41,55)(H,56,57).
What are the key properties of 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid?
1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 782.80 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-[2-[3-[[[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-fluoro-4-(triazol-1-yl)phenoxy]ethyl]cyclopropyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 156708552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).