4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C38H33F2N5O6 — CID 144803906

IUPAC4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILES[H]/N=C\C=C(\Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C38H33F2N5O6/c1-2-50-32-14-17-45(28-9-6-26(39)7-10-28)38(48)34(32)36(46)43-27-8-11-31(30(40)23-27)51-33(12-15-41)35-29(13-16-42-35)24-4-3-5-25(22-24)37(47)44-18-20-49-21-19-44/h3-17,22-23,41-42H,2,18-21H2,1H3,(H,43,46)/b33-12+,41-15-
InChIKeyAFMHBSMPXCTUTN-IRVJEOPJSA-N
MW693.71 g/mol
LogP6.30
Rot. Bonds11

About 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 144803906) has the molecular formula C38H33F2N5O6 and a molecular weight of 693.71 g/mol. Its IUPAC name is 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID144803906
Molecular FormulaC38H33F2N5O6
Molecular Weight693.71 g/mol
Exact Mass693.24
IUPAC Name4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILES[H]/N=C\C=C(\Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C38H33F2N5O6/c1-2-50-32-14-17-45(28-9-6-26(39)7-10-28)38(48)34(32)36(46)43-27-8-11-31(30(40)23-27)51-33(12-15-41)35-29(13-16-42-35)24-4-3-5-25(22-24)37(47)44-18-20-49-21-19-44/h3-17,22-23,41-42H,2,18-21H2,1H3,(H,43,46)/b33-12+,41-15-
InChIKeyAFMHBSMPXCTUTN-IRVJEOPJSA-N
XLogP6.30
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 144803906) is 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C\C=C(\Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is AFMHBSMPXCTUTN-IRVJEOPJSA-N. The full InChI is InChI=1S/C38H33F2N5O6/c1-2-50-32-14-17-45(28-9-6-26(39)7-10-28)38(48)34(32)36(46)43-27-8-11-31(30(40)23-27)51-33(12-15-41)35-29(13-16-42-35)24-4-3-5-25(22-24)37(47)44-18-20-49-21-19-44/h3-17,22-23,41-42H,2,18-21H2,1H3,(H,43,46)/b33-12+,41-15-.
What are the key properties of 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 693.71 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 144803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).