ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate

C20H32FN5O3 — CID 162729888

IUPACethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(/C(N)=C(\CO)N(C)N)nc2CC)C1
InChIInChI=1S/C20H32FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(24-15)19(22)17(12-27)25(3)23/h10,13,27H,4-9,11-12,22-23H2,1-3H3/b19-17-
InChIKeyMIFRYLGAQIZKOJ-ZPHPHTNESA-N
MW409.51 g/mol
LogP1.38
Rot. Bonds8

About ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162729888) has the molecular formula C20H32FN5O3 and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162729888
Molecular FormulaC20H32FN5O3
Molecular Weight409.51 g/mol
Exact Mass409.25
IUPAC Nameethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(/C(N)=C(\CO)N(C)N)nc2CC)C1
InChIInChI=1S/C20H32FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(24-15)19(22)17(12-27)25(3)23/h10,13,27H,4-9,11-12,22-23H2,1-3H3/b19-17-
InChIKeyMIFRYLGAQIZKOJ-ZPHPHTNESA-N
XLogP1.38
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.38
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 ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate (CID 162729888) is ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(/C(N)=C(\CO)N(C)N)nc2CC)C1.
What is the InChIKey of ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is MIFRYLGAQIZKOJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H32FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(24-15)19(22)17(12-27)25(3)23/h10,13,27H,4-9,11-12,22-23H2,1-3H3/b19-17-.
What are the key properties of ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 409.51 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162729888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).