methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate

C27H27ClFN5O4 — CID 177211159

About methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate

methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate (PubChem CID 177211159) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
• PubChem CID: 177211159
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)OC)c(F)n2)C1
• InChI: InChI=1S/C27H27ClFN5O4/c1-15(2)16-7-5-6-8-19(16)27(26(37)32-20-12-31-21(28)11-18(20)24(35)30-3)13-34(14-27)22-10-9-17(23(29)33-22)25(36)38-4/h5-12,15H,13-14H2,1-4H3,(H,30,35)(H,32,37)
• InChIKey: MFYPVGMWLJWXFS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate (CID 177211159) is methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)OC)c(F)n2)C1.

What is the InChIKey of methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate?

The InChIKey is MFYPVGMWLJWXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-15(2)16-7-5-6-8-19(16)27(26(37)32-20-12-31-21(28)11-18(20)24(35)30-3)13-34(14-27)22-10-9-17(23(29)33-22)25(36)38-4/h5-12,15H,13-14H2,1-4H3,(H,30,35)(H,32,37).

What are the key properties of methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate?

methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate has a molecular weight of 540.00 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 177211159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).