N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide

C29H31F2N5O3S — CID 176837150

About N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide

N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide (PubChem CID 176837150) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide
• PubChem CID: 176837150
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide
• SMILES: C#CCC1CCN(CC(=O)N=S(C)(=O)Cc2ccnc(Nc3cc(-c4ccc(F)cc4OC)c(F)cn3)c2)CC1
• InChI: InChI=1S/C29H31F2N5O3S/c1-4-5-20-9-12-36(13-10-20)18-29(37)35-40(3,38)19-21-8-11-32-27(14-21)34-28-16-24(25(31)17-33-28)23-7-6-22(30)15-26(23)39-2/h1,6-8,11,14-17,20H,5,9-10,12-13,18-19H2,2-3H3,(H,32,33,34)
• InChIKey: GMXJFYPVWKXWGJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide?

The IUPAC name of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide (CID 176837150) is N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide.

What is the SMILES notation for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide?

The canonical SMILES for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide is C#CCC1CCN(CC(=O)N=S(C)(=O)Cc2ccnc(Nc3cc(-c4ccc(F)cc4OC)c(F)cn3)c2)CC1.

What is the InChIKey of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide?

The InChIKey is GMXJFYPVWKXWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-4-5-20-9-12-36(13-10-20)18-29(37)35-40(3,38)19-21-8-11-32-27(14-21)34-28-16-24(25(31)17-33-28)23-7-6-22(30)15-26(23)39-2/h1,6-8,11,14-17,20H,5,9-10,12-13,18-19H2,2-3H3,(H,32,33,34).

What are the key properties of N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide?

N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide has a molecular weight of 567.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide is sourced from PubChem (CID 176837150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).