methyl 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

C37H43FN8O3 — CID 146640097

IUPACmethyl 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
SMILESCOC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C37H43FN8O3/c1-23(2)45-22-40-31-20-30(42-34(33(31)45)41-29-9-12-39-21-28(29)38)24-7-8-27-32(17-24)46(26-18-25(19-26)43-13-5-4-6-14-43)35(47)37(27)10-15-44(16-11-37)36(48)49-3/h7-9,12,17,20-23,25-26H,4-6,10-11,13-16,18-19H2,1-3H3,(H,39,41,42)
InChIKeyFEHCSSNSEAGQID-UHFFFAOYSA-N
MW666.80 g/mol
LogP6.42
Rot. Bonds6

About methyl 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

methyl 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 146640097) has the molecular formula C37H43FN8O3 and a molecular weight of 666.80 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID146640097
Molecular FormulaC37H43FN8O3
Molecular Weight666.80 g/mol
Exact Mass666.34
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C37H43FN8O3/c1-23(2)45-22-40-31-20-30(42-34(33(31)45)41-29-9-12-39-21-28(29)38)24-7-8-27-32(17-24)46(26-18-25(19-26)43-13-5-4-6-14-43)35(47)37(27)10-15-44(16-11-37)36(48)49-3/h7-9,12,17,20-23,25-26H,4-6,10-11,13-16,18-19H2,1-3H3,(H,39,41,42)
InChIKeyFEHCSSNSEAGQID-UHFFFAOYSA-N
XLogP6.42
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 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 methyl 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 methyl 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 146640097) is methyl 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 methyl 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 methyl 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 COC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of methyl 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 FEHCSSNSEAGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O3/c1-23(2)45-22-40-31-20-30(42-34(33(31)45)41-29-9-12-39-21-28(29)38)24-7-8-27-32(17-24)46(26-18-25(19-26)43-13-5-4-6-14-43)35(47)37(27)10-15-44(16-11-37)36(48)49-3/h7-9,12,17,20-23,25-26H,4-6,10-11,13-16,18-19H2,1-3H3,(H,39,41,42).
What are the key properties of methyl 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?
methyl 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 666.80 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 146640097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).