N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

C37H35FN6O4 — CID 154637966

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C37H35FN6O4/c1-46-34-22-27-29(24-35(34)47-20-8-19-43-17-6-3-7-18-43)39-15-13-32(27)48-33-12-11-26(21-28(33)38)41-37(45)30-23-31(25-9-4-2-5-10-25)44-36(42-30)14-16-40-44/h2,4-5,9-16,21-24H,3,6-8,17-20H2,1H3,(H,41,45)
InChIKeyGGICRYMZJBUDJO-UHFFFAOYSA-N
MW646.72 g/mol
LogP7.39
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 154637966) has the molecular formula C37H35FN6O4 and a molecular weight of 646.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID154637966
Molecular FormulaC37H35FN6O4
Molecular Weight646.72 g/mol
Exact Mass646.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C37H35FN6O4/c1-46-34-22-27-29(24-35(34)47-20-8-19-43-17-6-3-7-18-43)39-15-13-32(27)48-33-12-11-26(21-28(33)38)41-37(45)30-23-31(25-9-4-2-5-10-25)44-36(42-30)14-16-40-44/h2,4-5,9-16,21-24H,3,6-8,17-20H2,1H3,(H,41,45)
InChIKeyGGICRYMZJBUDJO-UHFFFAOYSA-N
XLogP7.39
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 154637966) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is GGICRYMZJBUDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O4/c1-46-34-22-27-29(24-35(34)47-20-8-19-43-17-6-3-7-18-43)39-15-13-32(27)48-33-12-11-26(21-28(33)38)41-37(45)30-23-31(25-9-4-2-5-10-25)44-36(42-30)14-16-40-44/h2,4-5,9-16,21-24H,3,6-8,17-20H2,1H3,(H,41,45).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 646.72 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 154637966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).