7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C36H30Cl2F2N6O5 — CID 154637980

IUPAC7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5c(Cl)ccc(F)c5Cl)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H30Cl2F2N6O5/c1-48-31-18-22-26(20-32(31)50-14-2-11-45-12-15-49-16-13-45)41-9-7-29(22)51-30-6-3-21(17-25(30)40)43-36(47)27-19-28(46-33(44-27)8-10-42-46)34-23(37)4-5-24(39)35(34)38/h3-10,17-20H,2,11-16H2,1H3,(H,43,47)
InChIKeyATLNJNHBFXQCDW-UHFFFAOYSA-N
MW735.58 g/mol
LogP7.68
Rot. Bonds11

About 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637980) has the molecular formula C36H30Cl2F2N6O5 and a molecular weight of 735.58 g/mol. Its IUPAC name is 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID154637980
Molecular FormulaC36H30Cl2F2N6O5
Molecular Weight735.58 g/mol
Exact Mass734.16
IUPAC Name7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5c(Cl)ccc(F)c5Cl)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C36H30Cl2F2N6O5/c1-48-31-18-22-26(20-32(31)50-14-2-11-45-12-15-49-16-13-45)41-9-7-29(22)51-30-6-3-21(17-25(30)40)43-36(47)27-19-28(46-33(44-27)8-10-42-46)34-23(37)4-5-24(39)35(34)38/h3-10,17-20H,2,11-16H2,1H3,(H,43,47)
InChIKeyATLNJNHBFXQCDW-UHFFFAOYSA-N
XLogP7.68
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.58
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637980) is 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5c(Cl)ccc(F)c5Cl)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is ATLNJNHBFXQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2F2N6O5/c1-48-31-18-22-26(20-32(31)50-14-2-11-45-12-15-49-16-13-45)41-9-7-29(22)51-30-6-3-21(17-25(30)40)43-36(47)27-19-28(46-33(44-27)8-10-42-46)34-23(37)4-5-24(39)35(34)38/h3-10,17-20H,2,11-16H2,1H3,(H,43,47).
What are the key properties of 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 735.58 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-3-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).