N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide

C29H33FN6O3 — CID 118095769

IUPACN-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide
SMILESCCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2C1c1ncc(C)cc1F)CCCC3
InChIInChI=1S/C29H33FN6O3/c1-3-20-23(10-9-22(33-20)29(38)32-18-7-8-18)39-16-25(37)36-13-11-21-27(35-12-5-4-6-24(35)34-21)28(36)26-19(30)14-17(2)15-31-26/h9-10,14-15,18,28H,3-8,11-13,16H2,1-2H3,(H,32,38)
InChIKeyZITKGLFZCYRXGZ-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.46
Rot. Bonds7

About N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide

N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide (PubChem CID 118095769) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide
PubChem CID118095769
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC NameN-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide
SMILESCCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2C1c1ncc(C)cc1F)CCCC3
InChIInChI=1S/C29H33FN6O3/c1-3-20-23(10-9-22(33-20)29(38)32-18-7-8-18)39-16-25(37)36-13-11-21-27(35-12-5-4-6-24(35)34-21)28(36)26-19(30)14-17(2)15-31-26/h9-10,14-15,18,28H,3-8,11-13,16H2,1-2H3,(H,32,38)
InChIKeyZITKGLFZCYRXGZ-UHFFFAOYSA-N
XLogP3.46
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide (CID 118095769) is N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide is CCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2C1c1ncc(C)cc1F)CCCC3.
What is the InChIKey of N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide?
The InChIKey is ZITKGLFZCYRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-3-20-23(10-9-22(33-20)29(38)32-18-7-8-18)39-16-25(37)36-13-11-21-27(35-12-5-4-6-24(35)34-21)28(36)26-19(30)14-17(2)15-31-26/h9-10,14-15,18,28H,3-8,11-13,16H2,1-2H3,(H,32,38).
What are the key properties of N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide?
N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-ethyl-5-[2-[3-(3-fluoro-5-methyl-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 118095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).