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

C20H33F2N5O3 — CID 162730205

IUPACethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCC.COC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H27F2N5O3.C2H6/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25;1-2/h4-5,13,26H,6-10,21-22H2,1-3H3;1-2H3/b16-15-;
InChIKeyWPLQDTYSQICZAW-YFKNTREVSA-N
MW429.51 g/mol
LogP1.47
Rot. Bonds6

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

ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162730205) has the molecular formula C20H33F2N5O3 and a molecular weight of 429.51 g/mol. Its IUPAC name is ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID162730205
Molecular FormulaC20H33F2N5O3
Molecular Weight429.51 g/mol
Exact Mass429.26
IUPAC Nameethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCC.COC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H27F2N5O3.C2H6/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25;1-2/h4-5,13,26H,6-10,21-22H2,1-3H3;1-2H3/b16-15-;
InChIKeyWPLQDTYSQICZAW-YFKNTREVSA-N
XLogP1.47
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.47
H-Bond Donors ≤ 53
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 ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162730205) is ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CC.COC(=O)C1CN(Cc2ccc(/C(N)=C(\CO)N(C)N)nc2C)CC(F)(F)C1.
What is the InChIKey of ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is WPLQDTYSQICZAW-YFKNTREVSA-N. The full InChI is InChI=1S/C18H27F2N5O3.C2H6/c1-11-12(4-5-14(23-11)16(21)15(9-26)24(2)22)7-25-8-13(17(27)28-3)6-18(19,20)10-25;1-2/h4-5,13,26H,6-10,21-22H2,1-3H3;1-2H3/b16-15-;.
What are the key properties of ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162730205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).