methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

C19H29F2N5O3 — CID 162729923

About methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162729923) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
• PubChem CID: 162729923
• Molecular Formula: C19H29F2N5O3
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.22
• IUPAC Name: methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
• SMILES: CCc1nc(/C(N)=C(\CO)N(C)N)ccc1CN1CC(C(=O)OC)CC(F)(F)C1
• InChI: InChI=1S/C19H29F2N5O3/c1-4-14-12(5-6-15(24-14)17(22)16(10-27)25(2)23)8-26-9-13(18(28)29-3)7-19(20,21)11-26/h5-6,13,27H,4,7-11,22-23H2,1-3H3/b17-16-
• InChIKey: HQSVRYJTUDVZMD-MSUUIHNZSA-N
• XLogP: 0.70
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?

The IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162729923) is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

What is the SMILES notation for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?

The canonical SMILES for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CCc1nc(/C(N)=C(\CO)N(C)N)ccc1CN1CC(C(=O)OC)CC(F)(F)C1.

What is the InChIKey of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?

The InChIKey is HQSVRYJTUDVZMD-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c1-4-14-12(5-6-15(24-14)17(22)16(10-27)25(2)23)8-26-9-13(18(28)29-3)7-19(20,21)11-26/h5-6,13,27H,4,7-11,22-23H2,1-3H3/b17-16-.

What are the key properties of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?

methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162729923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).