2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

C34H37FN8O2 — CID 158215641

About 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158215641) has the molecular formula C34H37FN8O2 and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 158215641
• Molecular Formula: C34H37FN8O2
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.30
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
• SMILES: CC1=NN=C(C(=O)N2CC[C@H](Oc3ccc(-c4nccc(Nc5ccc(C6CCN(C)CC6)c(C)c5)n4)cc3C#N)[C@H](F)C2)C1
• InChI: InChI=1S/C34H37FN8O2/c1-21-16-26(5-6-27(21)23-9-13-42(3)14-10-23)38-32-8-12-37-33(39-32)24-4-7-30(25(18-24)19-36)45-31-11-15-43(20-28(31)35)34(44)29-17-22(2)40-41-29/h4-8,12,16,18,23,28,31H,9-11,13-15,17,20H2,1-3H3,(H,37,38,39)/t28-,31+/m1/s1
• InChIKey: QDALZGWIJRPHPQ-MVSFAKPFSA-N
• XLogP: 5.41
• TPSA: 119.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (CID 158215641) is 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is CC1=NN=C(C(=O)N2CC[C@H](Oc3ccc(-c4nccc(Nc5ccc(C6CCN(C)CC6)c(C)c5)n4)cc3C#N)[C@H](F)C2)C1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is QDALZGWIJRPHPQ-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H37FN8O2/c1-21-16-26(5-6-27(21)23-9-13-42(3)14-10-23)38-32-8-12-37-33(39-32)24-4-7-30(25(18-24)19-36)45-31-11-15-43(20-28(31)35)34(44)29-17-22(2)40-41-29/h4-8,12,16,18,23,28,31H,9-11,13-15,17,20H2,1-3H3,(H,37,38,39)/t28-,31+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 608.72 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158215641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).