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

C40H46F2N8O2 — CID 146640090

IUPAC1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(F)CCC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H46F2N8O2/c1-25(2)49-24-44-33-22-32(46-36(35(33)49)45-31-9-14-43-23-30(31)41)26-7-8-29-34(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)37(51)39(29)12-17-48(18-13-39)38(52)40(42)10-6-11-40/h7-9,14,19,22-25,27-28H,3-6,10-13,15-18,20-21H2,1-2H3,(H,43,45,46)
InChIKeyPOQUNMCMMMWCBD-UHFFFAOYSA-N
MW708.86 g/mol
LogP7.07
Rot. Bonds7

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

1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640090) has the molecular formula C40H46F2N8O2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640090
Molecular FormulaC40H46F2N8O2
Molecular Weight708.86 g/mol
Exact Mass708.37
IUPAC Name1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(F)CCC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H46F2N8O2/c1-25(2)49-24-44-33-22-32(46-36(35(33)49)45-31-9-14-43-23-30(31)41)26-7-8-29-34(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)37(51)39(29)12-17-48(18-13-39)38(52)40(42)10-6-11-40/h7-9,14,19,22-25,27-28H,3-6,10-13,15-18,20-21H2,1-2H3,(H,43,45,46)
InChIKeyPOQUNMCMMMWCBD-UHFFFAOYSA-N
XLogP7.07
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640090) is 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C4(F)CCC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is POQUNMCMMMWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N8O2/c1-25(2)49-24-44-33-22-32(46-36(35(33)49)45-31-9-14-43-23-30(31)41)26-7-8-29-34(19-26)50(28-20-27(21-28)47-15-4-3-5-16-47)37(51)39(29)12-17-48(18-13-39)38(52)40(42)10-6-11-40/h7-9,14,19,22-25,27-28H,3-6,10-13,15-18,20-21H2,1-2H3,(H,43,45,46).
What are the key properties of 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 708.86 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-fluorocyclobutanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).