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

C20H31F2N5O3 — CID 162729897

IUPACmethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCc1nc(/C(N)=C(\COC)N(C)N)ccc1CN1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C20H31F2N5O3/c1-5-15-13(6-7-16(25-15)18(23)17(11-29-3)26(2)24)9-27-10-14(19(28)30-4)8-20(21,22)12-27/h6-7,14H,5,8-12,23-24H2,1-4H3/b18-17-
InChIKeySTWICDZRHLKKHU-ZCXUNETKSA-N
MW427.50 g/mol
LogP1.35
Rot. Bonds8

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

methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162729897) has the molecular formula C20H31F2N5O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID162729897
Molecular FormulaC20H31F2N5O3
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC Namemethyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCc1nc(/C(N)=C(\COC)N(C)N)ccc1CN1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C20H31F2N5O3/c1-5-15-13(6-7-16(25-15)18(23)17(11-29-3)26(2)24)9-27-10-14(19(28)30-4)8-20(21,22)12-27/h6-7,14H,5,8-12,23-24H2,1-4H3/b18-17-
InChIKeySTWICDZRHLKKHU-ZCXUNETKSA-N
XLogP1.35
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-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-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162729897) is methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-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-methoxyprop-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-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CCc1nc(/C(N)=C(\COC)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-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is STWICDZRHLKKHU-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H31F2N5O3/c1-5-15-13(6-7-16(25-15)18(23)17(11-29-3)26(2)24)9-27-10-14(19(28)30-4)8-20(21,22)12-27/h6-7,14H,5,8-12,23-24H2,1-4H3/b18-17-.
What are the key properties of methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 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-methoxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162729897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).