2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

C₂₉H₂₈FN₉O₂S — CID 155329767

About 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (PubChem CID 155329767) has the molecular formula C₂₉H₂₈FN₉O₂S and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 155329767
• Molecular Formula: C₂₉H₂₈FN₉O₂S
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
• SMILES: COC1(C(=O)N2SC(c3ccc(-n4cc(F)cn4)nc3)C2C)CC=C(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1
• InChI: InChI=1S/C29H28FN9O2S/c1-17-12-24(37-36-17)34-23-6-4-20(13-31)26(35-23)19-8-10-29(41-3,11-9-19)28(40)39-18(2)27(42-39)21-5-7-25(32-14-21)38-16-22(30)15-33-38/h4-8,12,14-16,18,27H,9-11H2,1-3H3,(H2,34,35,36,37)
• InChIKey: LMVVEPDAIYTUHQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 137.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (CID 155329767) is 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

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

The canonical SMILES for 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is COC1(C(=O)N2SC(c3ccc(-n4cc(F)cn4)nc3)C2C)CC=C(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.

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

The InChIKey is LMVVEPDAIYTUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O2S/c1-17-12-24(37-36-17)34-23-6-4-20(13-31)26(35-23)19-8-10-29(41-3,11-9-19)28(40)39-18(2)27(42-39)21-5-7-25(32-14-21)38-16-22(30)15-33-38/h4-8,12,14-16,18,27H,9-11H2,1-3H3,(H2,34,35,36,37).

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

2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile has a molecular weight of 585.67 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3-methylthiazetidine-2-carbonyl]-4-methoxycyclohexen-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 155329767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155329767 — identifiers, structure, computed properties (public domain)

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