3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C26H31FN6O3 — CID 171654292

About 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654292) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• PubChem CID: 171654292
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• SMILES: C=C(C)c1cncc(F)c1NCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccc(C)cc2)c1
• InChI: InChI=1S/C26H31FN6O3/c1-18(2)22-14-28-15-23(27)26(22)29-10-9-24(34)31-20-13-30-33(16-20)17-25(35)32(4)11-12-36-21-7-5-19(3)6-8-21/h5-8,13-16H,1,9-12,17H2,2-4H3,(H,28,29)(H,31,34)
• InChIKey: NEIGXLRDFCYNOK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654292) is 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is C=C(C)c1cncc(F)c1NCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccc(C)cc2)c1.

What is the InChIKey of 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The InChIKey is NEIGXLRDFCYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-18(2)22-14-28-15-23(27)26(22)29-10-9-24(34)31-20-13-30-33(16-20)17-25(35)32(4)11-12-36-21-7-5-19(3)6-8-21/h5-8,13-16H,1,9-12,17H2,2-4H3,(H,28,29)(H,31,34).

What are the key properties of 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 494.57 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).