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

C37H42F2N8O2 — CID 146640209

IUPAC1'-acetyl-6-[4-[(2,6-difluoro-3-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(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(F)nc4F)n3)ccc12
InChIInChI=1S/C37H42F2N8O2/c1-22(2)46-21-40-30-20-29(42-35(33(30)46)41-28-9-10-32(38)43-34(28)39)24-7-8-27-31(17-24)47(26-18-25(19-26)45-13-5-4-6-14-45)36(49)37(27)11-15-44(16-12-37)23(3)48/h7-10,17,20-22,25-26H,4-6,11-16,18-19H2,1-3H3,(H,41,42)
InChIKeyCSKSBVDQCKANEN-UHFFFAOYSA-N
MW668.79 g/mol
LogP6.34
Rot. Bonds6

About 1'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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 146640209) has the molecular formula C37H42F2N8O2 and a molecular weight of 668.79 g/mol. Its IUPAC name is 1'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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 CID146640209
Molecular FormulaC37H42F2N8O2
Molecular Weight668.79 g/mol
Exact Mass668.34
IUPAC Name1'-acetyl-6-[4-[(2,6-difluoro-3-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(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(F)nc4F)n3)ccc12
InChIInChI=1S/C37H42F2N8O2/c1-22(2)46-21-40-30-20-29(42-35(33(30)46)41-28-9-10-32(38)43-34(28)39)24-7-8-27-31(17-24)47(26-18-25(19-26)45-13-5-4-6-14-45)36(49)37(27)11-15-44(16-12-37)23(3)48/h7-10,17,20-22,25-26H,4-6,11-16,18-19H2,1-3H3,(H,41,42)
InChIKeyCSKSBVDQCKANEN-UHFFFAOYSA-N
XLogP6.34
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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 146640209) is 1'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(F)nc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-6-[4-[(2,6-difluoro-3-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 CSKSBVDQCKANEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N8O2/c1-22(2)46-21-40-30-20-29(42-35(33(30)46)41-28-9-10-32(38)43-34(28)39)24-7-8-27-31(17-24)47(26-18-25(19-26)45-13-5-4-6-14-45)36(49)37(27)11-15-44(16-12-37)23(3)48/h7-10,17,20-22,25-26H,4-6,11-16,18-19H2,1-3H3,(H,41,42).
What are the key properties of 1'-acetyl-6-[4-[(2,6-difluoro-3-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'-acetyl-6-[4-[(2,6-difluoro-3-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 668.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[4-[(2,6-difluoro-3-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 146640209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).