2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

C₃₃H₃₉FN₈O₂ — CID 155329743

About 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (PubChem CID 155329743) has the molecular formula C₃₃H₃₉FN₈O₂ and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 155329743
• Molecular Formula: C₃₃H₃₉FN₈O₂
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
• SMILES: COC1(C(=O)CC[C@@H](C)C(C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1
• InChI: InChI=1S/C33H39FN8O2/c1-20(23(4)25-7-9-31(36-17-25)42-19-26(34)18-37-42)6-8-28(43)33(44-5)12-10-24(11-13-33)32-27(16-35)21(2)14-29(39-32)38-30-15-22(3)40-41-30/h7,9,14-15,17-20,23-24H,6,8,10-13H2,1-5H3,(H2,38,39,40,41)/t20-,23?,24?,33?/m1/s1
• InChIKey: PCJIMNVKENVCIY-POPOLIJWSA-N
• XLogP: 6.59
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (CID 155329743) is 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is COC1(C(=O)CC[C@@H](C)C(C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)CC1.

What is the InChIKey of 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?

The InChIKey is PCJIMNVKENVCIY-POPOLIJWSA-N. The full InChI is InChI=1S/C33H39FN8O2/c1-20(23(4)25-7-9-31(36-17-25)42-19-26(34)18-37-42)6-8-28(43)33(44-5)12-10-24(11-13-33)32-27(16-35)21(2)14-29(39-32)38-30-15-22(3)40-41-30/h7,9,14-15,17-20,23-24H,6,8,10-13H2,1-5H3,(H2,38,39,40,41)/t20-,23?,24?,33?/m1/s1.

What are the key properties of 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?

2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile has a molecular weight of 598.73 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R)-5-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-4-methylhexanoyl]-4-methoxycyclohexyl]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 155329743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155329743 — identifiers, structure, computed properties (public domain)

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