tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C40H49FN8O3 — CID 146592409

IUPACtert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-22-32(45-36(35(33)48)44-31-11-14-42-23-30(31)41)26-9-10-29-34(19-26)49(28-20-27(21-28)46-15-7-6-8-16-46)37(50)40(29)12-17-47(18-13-40)38(51)52-39(3,4)5/h9-11,14,19,22-25,27-28H,6-8,12-13,15-18,20-21H2,1-5H3,(H,42,44,45)
InChIKeyBFJZTSXWUXCKEY-UHFFFAOYSA-N
MW708.88 g/mol
LogP7.59
Rot. Bonds6

About tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 146592409) has the molecular formula C40H49FN8O3 and a molecular weight of 708.88 g/mol. Its IUPAC name is tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID146592409
Molecular FormulaC40H49FN8O3
Molecular Weight708.88 g/mol
Exact Mass708.39
IUPAC Nametert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-22-32(45-36(35(33)48)44-31-11-14-42-23-30(31)41)26-9-10-29-34(19-26)49(28-20-27(21-28)46-15-7-6-8-16-46)37(50)40(29)12-17-47(18-13-40)38(51)52-39(3,4)5/h9-11,14,19,22-25,27-28H,6-8,12-13,15-18,20-21H2,1-5H3,(H,42,44,45)
InChIKeyBFJZTSXWUXCKEY-UHFFFAOYSA-N
XLogP7.59
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 146592409) is tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is BFJZTSXWUXCKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-22-32(45-36(35(33)48)44-31-11-14-42-23-30(31)41)26-9-10-29-34(19-26)49(28-20-27(21-28)46-15-7-6-8-16-46)37(50)40(29)12-17-47(18-13-40)38(51)52-39(3,4)5/h9-11,14,19,22-25,27-28H,6-8,12-13,15-18,20-21H2,1-5H3,(H,42,44,45).
What are the key properties of tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 708.88 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).