[5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C30H37Cl2N7O4 — CID 177211104

About [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

[5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 177211104) has the molecular formula C30H37Cl2N7O4 and a molecular weight of 630.58 g/mol. Its IUPAC name is [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• PubChem CID: 177211104
• Molecular Formula: C30H37Cl2N7O4
• Molecular Weight: 630.58 g/mol
• Exact Mass: 629.23
• IUPAC Name: [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(COC(=O)[C@@H](N)C(C)C)cn2)C1.Cl
• InChI: InChI=1S/C30H36ClN7O4.ClH/c1-17(2)20-8-6-7-9-22(20)30(29(41)37-23-12-35-24(31)10-21(23)27(39)33-5)15-38(16-30)25-13-34-19(11-36-25)14-42-28(40)26(32)18(3)4;/h6-13,17-18,26H,14-16,32H2,1-5H3,(H,33,39)(H,37,41);1H/t26-;/m0./s1
• InChIKey: RSRAVNLXJSCICQ-SNYZSRNZSA-N
• XLogP: 3.85
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The IUPAC name of [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 177211104) is [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

What is the SMILES notation for [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The canonical SMILES for [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(COC(=O)[C@@H](N)C(C)C)cn2)C1.Cl.

What is the InChIKey of [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

The InChIKey is RSRAVNLXJSCICQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H36ClN7O4.ClH/c1-17(2)20-8-6-7-9-22(20)30(29(41)37-23-12-35-24(31)10-21(23)27(39)33-5)15-38(16-30)25-13-34-19(11-36-25)14-42-28(40)26(32)18(3)4;/h6-13,17-18,26H,14-16,32H2,1-5H3,(H,33,39)(H,37,41);1H/t26-;/m0./s1.

What are the key properties of [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?

[5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 630.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyrazin-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 177211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).