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

C40H46F2N8O3 — CID 146640388

IUPAC6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-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(C)COC4)CC3)nc(Nc3ccc(F)nc3F)c21
InChIInChI=1S/C40H46F2N8O3/c1-24(2)49-23-43-31-20-30(45-36(34(31)49)44-29-9-10-33(41)46-35(29)42)25-7-8-28-32(17-25)50(27-18-26(19-27)47-13-5-4-6-14-47)38(52)40(28)11-15-48(16-12-40)37(51)39(3)21-53-22-39/h7-10,17,20,23-24,26-27H,4-6,11-16,18-19,21-22H2,1-3H3,(H,44,45)
InChIKeySOKXGQLSXWRCRK-UHFFFAOYSA-N
MW724.86 g/mol
LogP6.36
Rot. Bonds7

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

6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640388) has the molecular formula C40H46F2N8O3 and a molecular weight of 724.86 g/mol. Its IUPAC name is 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640388
Molecular FormulaC40H46F2N8O3
Molecular Weight724.86 g/mol
Exact Mass724.37
IUPAC Name6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-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(C)COC4)CC3)nc(Nc3ccc(F)nc3F)c21
InChIInChI=1S/C40H46F2N8O3/c1-24(2)49-23-43-31-20-30(45-36(34(31)49)44-29-9-10-33(41)46-35(29)42)25-7-8-28-32(17-25)50(27-18-26(19-27)47-13-5-4-6-14-47)38(52)40(28)11-15-48(16-12-40)37(51)39(3)21-53-22-39/h7-10,17,20,23-24,26-27H,4-6,11-16,18-19,21-22H2,1-3H3,(H,44,45)
InChIKeySOKXGQLSXWRCRK-UHFFFAOYSA-N
XLogP6.36
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640388) is 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-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(C)COC4)CC3)nc(Nc3ccc(F)nc3F)c21.
What is the InChIKey of 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is SOKXGQLSXWRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N8O3/c1-24(2)49-23-43-31-20-30(45-36(34(31)49)44-29-9-10-33(41)46-35(29)42)25-7-8-28-32(17-25)50(27-18-26(19-27)47-13-5-4-6-14-47)38(52)40(28)11-15-48(16-12-40)37(51)39(3)21-53-22-39/h7-10,17,20,23-24,26-27H,4-6,11-16,18-19,21-22H2,1-3H3,(H,44,45).
What are the key properties of 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 724.86 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).