(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

C19H21FN4O6 — CID 6435335

IUPAC(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDPYIXBFZUMCMJM-BTJKTKAUSA-N
MW420.40 g/mol
LogP2.70
Rot. Bonds7

About (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (PubChem CID 6435335) has the molecular formula C19H21FN4O6 and a molecular weight of 420.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
PubChem CID6435335
Molecular FormulaC19H21FN4O6
Molecular Weight420.40 g/mol
Exact Mass420.14
IUPAC Name(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDPYIXBFZUMCMJM-BTJKTKAUSA-N
XLogP2.70
TPSA163.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (CID 6435335) is (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The InChIKey is DPYIXBFZUMCMJM-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate has a molecular weight of 420.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 6435335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).