4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide

C37H39F2N9O2 — CID 175941617

About 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide

4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide (PubChem CID 175941617) has the molecular formula C37H39F2N9O2 and a molecular weight of 679.78 g/mol. Its IUPAC name is 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide
• PubChem CID: 175941617
• Molecular Formula: C37H39F2N9O2
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.32
• IUPAC Name: 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CC5CCN(C(=O)C6CN(c7ccc(C(N)=O)cc7)C6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C37H39F2N9O2/c1-21(2)48-22(3)43-34-29(38)15-26(16-31(34)48)33-30(39)18-42-37(45-33)44-32-9-4-24(17-41-32)14-23-10-12-46(13-11-23)36(50)27-19-47(20-27)28-7-5-25(6-8-28)35(40)49/h4-9,15-18,21,23,27H,10-14,19-20H2,1-3H3,(H2,40,49)(H,41,42,44,45)
• InChIKey: JIOKHYZZZYQWJX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide?

The IUPAC name of 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide (CID 175941617) is 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide.

What is the SMILES notation for 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide?

The canonical SMILES for 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CC5CCN(C(=O)C6CN(c7ccc(C(N)=O)cc7)C6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide?

The InChIKey is JIOKHYZZZYQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N9O2/c1-21(2)48-22(3)43-34-29(38)15-26(16-31(34)48)33-30(39)18-42-37(45-33)44-32-9-4-24(17-41-32)14-23-10-12-46(13-11-23)36(50)27-19-47(20-27)28-7-5-25(6-8-28)35(40)49/h4-9,15-18,21,23,27H,10-14,19-20H2,1-3H3,(H2,40,49)(H,41,42,44,45).

What are the key properties of 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide?

4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide has a molecular weight of 679.78 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidine-1-carbonyl]azetidin-1-yl]benzamide is sourced from PubChem (CID 175941617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).