[2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid

C30H39F3N4O5 — CID 154963531

About [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid

[2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid (PubChem CID 154963531) has the molecular formula C30H39F3N4O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid
• PubChem CID: 154963531
• Molecular Formula: C30H39F3N4O5
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.29
• IUPAC Name: [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid
• SMILES: CN(CCCN1CCC(N(C(=O)O)C2CC2c2cc(F)cc(F)c2OCc2cccnc2F)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39F3N4O5/c1-30(2,3)42-29(40)35(4)11-6-12-36-13-8-21(9-14-36)37(28(38)39)25-17-22(25)23-15-20(31)16-24(32)26(23)41-18-19-7-5-10-34-27(19)33/h5,7,10,15-16,21-22,25H,6,8-9,11-14,17-18H2,1-4H3,(H,38,39)
• InChIKey: GIWNXQMSJWSFKH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid?

The IUPAC name of [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid (CID 154963531) is [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid is CN(CCCN1CCC(N(C(=O)O)C2CC2c2cc(F)cc(F)c2OCc2cccnc2F)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid?

The InChIKey is GIWNXQMSJWSFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O5/c1-30(2,3)42-29(40)35(4)11-6-12-36-13-8-21(9-14-36)37(28(38)39)25-17-22(25)23-15-20(31)16-24(32)26(23)41-18-19-7-5-10-34-27(19)33/h5,7,10,15-16,21-22,25H,6,8-9,11-14,17-18H2,1-4H3,(H,38,39).

What are the key properties of [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid?

[2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid has a molecular weight of 592.66 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 154963531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).