4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide

C39H46FN7O3 — CID 146800745

IUPAC4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C39H46FN7O3/c1-23(2)46-22-42-33-21-31(43-36(35(33)46)44-32-20-28(37(48)41-4)24(3)16-30(32)40)25-8-9-29-34(17-25)47(38(49)39(29)10-14-50-15-11-39)27-18-26(19-27)45-12-6-5-7-13-45/h8-9,16-17,20-23,26-27H,5-7,10-15,18-19H2,1-4H3,(H,41,48)(H,43,44)
InChIKeyRXVPYMCQWZAZBV-UHFFFAOYSA-N
MW679.84 g/mol
LogP6.64
Rot. Bonds7

About 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide

4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide (PubChem CID 146800745) has the molecular formula C39H46FN7O3 and a molecular weight of 679.84 g/mol. Its IUPAC name is 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
PubChem CID146800745
Molecular FormulaC39H46FN7O3
Molecular Weight679.84 g/mol
Exact Mass679.36
IUPAC Name4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C39H46FN7O3/c1-23(2)46-22-42-33-21-31(43-36(35(33)46)44-32-20-28(37(48)41-4)24(3)16-30(32)40)25-8-9-29-34(17-25)47(38(49)39(29)10-14-50-15-11-39)27-18-26(19-27)45-12-6-5-7-13-45/h8-9,16-17,20-23,26-27H,5-7,10-15,18-19H2,1-4H3,(H,41,48)(H,43,44)
InChIKeyRXVPYMCQWZAZBV-UHFFFAOYSA-N
XLogP6.64
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The IUPAC name of 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide (CID 146800745) is 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide is CNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)C)c23)c(F)cc1C.
What is the InChIKey of 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The InChIKey is RXVPYMCQWZAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN7O3/c1-23(2)46-22-42-33-21-31(43-36(35(33)46)44-32-20-28(37(48)41-4)24(3)16-30(32)40)25-8-9-29-34(17-25)47(38(49)39(29)10-14-50-15-11-39)27-18-26(19-27)45-12-6-5-7-13-45/h8-9,16-17,20-23,26-27H,5-7,10-15,18-19H2,1-4H3,(H,41,48)(H,43,44).
What are the key properties of 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide has a molecular weight of 679.84 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,2-dimethyl-5-[[6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 146800745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).