4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide

C25H23F4N5O3 — CID 164734918

About 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide

4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 164734918) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 164734918
• Molecular Formula: C25H23F4N5O3
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide
• SMILES: C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2ccnc(C(N)=O)c2)C1
• InChI: InChI=1S/C25H23F4N5O3/c1-14(34-9-7-25(28,29)18(13-34)15-6-8-31-20(10-15)23(30)35)24(36)33-22-5-3-17(12-32-22)37-21-4-2-16(26)11-19(21)27/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H2,30,35)(H,32,33,36)/t14-,18+/m0/s1
• InChIKey: FHONOVHSUXFTNA-KBXCAEBGSA-N
• XLogP: 4.10
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide (CID 164734918) is 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide is C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2ccnc(C(N)=O)c2)C1.

What is the InChIKey of 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide?

The InChIKey is FHONOVHSUXFTNA-KBXCAEBGSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c1-14(34-9-7-25(28,29)18(13-34)15-6-8-31-20(10-15)23(30)35)24(36)33-22-5-3-17(12-32-22)37-21-4-2-16(26)11-19(21)27/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H2,30,35)(H,32,33,36)/t14-,18+/m0/s1.

What are the key properties of 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide?

4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 164734918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).