tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

C32H41FN6O4 — CID 138686951

IUPACtert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C32H41FN6O4/c1-18(2)24-26-23(15-22(33)25(36-26)20-10-12-37(13-11-20)29(40)42-31(4,5)6)39(30(41)43-32(7,8)9)27(24)21-14-19(3)28-34-17-35-38(28)16-21/h14-18,20H,10-13H2,1-9H3
InChIKeyQNDOLGAYISAQQH-UHFFFAOYSA-N
MW592.72 g/mol
LogP7.21
Rot. Bonds3

About tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 138686951) has the molecular formula C32H41FN6O4 and a molecular weight of 592.72 g/mol. Its IUPAC name is tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID138686951
Molecular FormulaC32H41FN6O4
Molecular Weight592.72 g/mol
Exact Mass592.32
IUPAC Nametert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C32H41FN6O4/c1-18(2)24-26-23(15-22(33)25(36-26)20-10-12-37(13-11-20)29(40)42-31(4,5)6)39(30(41)43-32(7,8)9)27(24)21-14-19(3)28-34-17-35-38(28)16-21/h14-18,20H,10-13H2,1-9H3
InChIKeyQNDOLGAYISAQQH-UHFFFAOYSA-N
XLogP7.21
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (CID 138686951) is tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is Cc1cc(-c2c(C(C)C)c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3n2C(=O)OC(C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is QNDOLGAYISAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O4/c1-18(2)24-26-23(15-22(33)25(36-26)20-10-12-37(13-11-20)29(40)42-31(4,5)6)39(30(41)43-32(7,8)9)27(24)21-14-19(3)28-34-17-35-38(28)16-21/h14-18,20H,10-13H2,1-9H3.
What are the key properties of tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 138686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).