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

C40H47FN8O3 — CID 147431652

IUPAC5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CN(C(C)=O)C3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C40H47FN8O3/c1-6-42-38(51)29-18-33(31(41)14-24(29)4)45-37-36-34(43-22-48(36)23(2)3)19-32(44-37)26-10-11-30-35(15-26)49(39(52)40(30)20-47(21-40)25(5)50)28-16-27(17-28)46-12-8-7-9-13-46/h10-11,14-15,18-19,22-23,27-28H,6-9,12-13,16-17,20-21H2,1-5H3,(H,42,51)(H,44,45)
InChIKeyDULOJFUXTVOVLG-UHFFFAOYSA-N
MW706.87 g/mol
LogP6.08
Rot. Bonds8

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

5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide (PubChem CID 147431652) has the molecular formula C40H47FN8O3 and a molecular weight of 706.87 g/mol. Its IUPAC name is 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide
PubChem CID147431652
Molecular FormulaC40H47FN8O3
Molecular Weight706.87 g/mol
Exact Mass706.38
IUPAC Name5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CN(C(C)=O)C3)cc3ncn(C(C)C)c23)c(F)cc1C
InChIInChI=1S/C40H47FN8O3/c1-6-42-38(51)29-18-33(31(41)14-24(29)4)45-37-36-34(43-22-48(36)23(2)3)19-32(44-37)26-10-11-30-35(15-26)49(39(52)40(30)20-47(21-40)25(5)50)28-16-27(17-28)46-12-8-7-9-13-46/h10-11,14-15,18-19,22-23,27-28H,6-9,12-13,16-17,20-21H2,1-5H3,(H,42,51)(H,44,45)
InChIKeyDULOJFUXTVOVLG-UHFFFAOYSA-N
XLogP6.08
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-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[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide?
The IUPAC name of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide (CID 147431652) is 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide?
The canonical SMILES for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide is CCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CN(C(C)=O)C3)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[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide?
The InChIKey is DULOJFUXTVOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN8O3/c1-6-42-38(51)29-18-33(31(41)14-24(29)4)45-37-36-34(43-22-48(36)23(2)3)19-32(44-37)26-10-11-30-35(15-26)49(39(52)40(30)20-47(21-40)25(5)50)28-16-27(17-28)46-12-8-7-9-13-46/h10-11,14-15,18-19,22-23,27-28H,6-9,12-13,16-17,20-21H2,1-5H3,(H,42,51)(H,44,45).
What are the key properties of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide?
5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide has a molecular weight of 706.87 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-ethyl-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 147431652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).