5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide

C43H53FN8O4 — CID 147772638

IUPAC5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C43H53FN8O4/c1-26(2)51-25-46-37-24-35(47-40(39(37)51)48-36-23-32(27(3)19-34(36)44)41(54)45-13-18-56-5)29-9-10-33-38(20-29)52(31-21-30(22-31)50-14-7-6-8-15-50)42(55)43(33)11-16-49(17-12-43)28(4)53/h9-10,19-20,23-26,30-31H,6-8,11-18,21-22H2,1-5H3,(H,45,54)(H,47,48)
InChIKeyHGFRFZNIXNWZPT-UHFFFAOYSA-N
MW764.95 g/mol
LogP6.49
Rot. Bonds10

About 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide

5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide (PubChem CID 147772638) has the molecular formula C43H53FN8O4 and a molecular weight of 764.95 g/mol. Its IUPAC name is 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide
PubChem CID147772638
Molecular FormulaC43H53FN8O4
Molecular Weight764.95 g/mol
Exact Mass764.42
IUPAC Name5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C43H53FN8O4/c1-26(2)51-25-46-37-24-35(47-40(39(37)51)48-36-23-32(27(3)19-34(36)44)41(54)45-13-18-56-5)29-9-10-33-38(20-29)52(31-21-30(22-31)50-14-7-6-8-15-50)42(55)43(33)11-16-49(17-12-43)28(4)53/h9-10,19-20,23-26,30-31H,6-8,11-18,21-22H2,1-5H3,(H,45,54)(H,47,48)
InChIKeyHGFRFZNIXNWZPT-UHFFFAOYSA-N
XLogP6.49
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide?
The IUPAC name of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide (CID 147772638) is 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide?
The canonical SMILES for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide is COCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)c(F)cc1C.
What is the InChIKey of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide?
The InChIKey is HGFRFZNIXNWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN8O4/c1-26(2)51-25-46-37-24-35(47-40(39(37)51)48-36-23-32(27(3)19-34(36)44)41(54)45-13-18-56-5)29-9-10-33-38(20-29)52(31-21-30(22-31)50-14-7-6-8-15-50)42(55)43(33)11-16-49(17-12-43)28(4)53/h9-10,19-20,23-26,30-31H,6-8,11-18,21-22H2,1-5H3,(H,45,54)(H,47,48).
What are the key properties of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide?
5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide has a molecular weight of 764.95 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-N-(2-methoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 147772638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).