1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one

C31H35F2N5O2 — CID 159619336

About 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one

1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one (PubChem CID 159619336) has the molecular formula C31H35F2N5O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one
• PubChem CID: 159619336
• Molecular Formula: C31H35F2N5O2
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.28
• IUPAC Name: 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one
• SMILES: CC1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(C)C)c(F)cc3F)n4C)ccn2)CC1
• InChI: InChI=1S/C31H35F2N5O2/c1-19(2)25-16-28(27(33)17-26(25)32)35-31-36-29-15-23(5-6-30(29)37(31)4)40-24-7-10-34-21(14-24)13-22(39)18-38-11-8-20(3)9-12-38/h5-7,10,14-17,19-20H,8-9,11-13,18H2,1-4H3,(H,35,36)
• InChIKey: UEHYHZGVBNQDEA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 72.28 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	547.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one?

The IUPAC name of 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one (CID 159619336) is 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one.

What is the SMILES notation for 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one?

The canonical SMILES for 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one is CC1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(C)C)c(F)cc3F)n4C)ccn2)CC1.

What is the InChIKey of 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one?

The InChIKey is UEHYHZGVBNQDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O2/c1-19(2)25-16-28(27(33)17-26(25)32)35-31-36-29-15-23(5-6-30(29)37(31)4)40-24-7-10-34-21(14-24)13-22(39)18-38-11-8-20(3)9-12-38/h5-7,10,14-17,19-20H,8-9,11-13,18H2,1-4H3,(H,35,36).

What are the key properties of 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one?

1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one has a molecular weight of 547.65 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one is sourced from PubChem (CID 159619336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).