2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

C39H33ClF2N4O4 — CID 71698185

IUPAC2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33ClF2N4O4/c1-48-37-22-30-34(23-38(37)49-17-5-16-46-14-2-3-15-46)43-13-12-35(30)50-36-11-9-27(20-31(36)42)44-39(47)29-21-33(24-6-4-7-25(40)18-24)45-32-10-8-26(41)19-28(29)32/h4,6-13,18-23H,2-3,5,14-17H2,1H3,(H,44,47)
InChIKeyLALAFGCPFSXPPR-UHFFFAOYSA-N
MW695.17 g/mol
LogP9.30
Rot. Bonds11

About 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71698185) has the molecular formula C39H33ClF2N4O4 and a molecular weight of 695.17 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
PubChem CID71698185
Molecular FormulaC39H33ClF2N4O4
Molecular Weight695.17 g/mol
Exact Mass694.22
IUPAC Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33ClF2N4O4/c1-48-37-22-30-34(23-38(37)49-17-5-16-46-14-2-3-15-46)43-13-12-35(30)50-36-11-9-27(20-31(36)42)44-39(47)29-21-33(24-6-4-7-25(40)18-24)45-32-10-8-26(41)19-28(29)32/h4,6-13,18-23H,2-3,5,14-17H2,1H3,(H,44,47)
InChIKeyLALAFGCPFSXPPR-UHFFFAOYSA-N
XLogP9.30
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71698185) is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The InChIKey is LALAFGCPFSXPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClF2N4O4/c1-48-37-22-30-34(23-38(37)49-17-5-16-46-14-2-3-15-46)43-13-12-35(30)50-36-11-9-27(20-31(36)42)44-39(47)29-21-33(24-6-4-7-25(40)18-24)45-32-10-8-26(41)19-28(29)32/h4,6-13,18-23H,2-3,5,14-17H2,1H3,(H,44,47).
What are the key properties of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 695.17 g/mol, XLogP of 9.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71698185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).