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

C36H33FN6O4 — CID 175039562

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H33FN6O4/c1-45-33-21-26-28(23-34(33)46-19-7-18-42-16-5-6-17-42)38-14-12-31(26)47-32-11-10-25(20-27(32)37)40-36(44)29-22-30(24-8-3-2-4-9-24)43-35(41-29)13-15-39-43/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H,40,44)
InChIKeyYBVULBDZMIAWIR-UHFFFAOYSA-N
MW632.70 g/mol
LogP7.00
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 175039562) has the molecular formula C36H33FN6O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID175039562
Molecular FormulaC36H33FN6O4
Molecular Weight632.70 g/mol
Exact Mass632.25
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H33FN6O4/c1-45-33-21-26-28(23-34(33)46-19-7-18-42-16-5-6-17-42)38-14-12-31(26)47-32-11-10-25(20-27(32)37)40-36(44)29-22-30(24-8-3-2-4-9-24)43-35(41-29)13-15-39-43/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H,40,44)
InChIKeyYBVULBDZMIAWIR-UHFFFAOYSA-N
XLogP7.00
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 57.00
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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 175039562) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)n5nccc5n4)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is YBVULBDZMIAWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O4/c1-45-33-21-26-28(23-34(33)46-19-7-18-42-16-5-6-17-42)38-14-12-31(26)47-32-11-10-25(20-27(32)37)40-36(44)29-22-30(24-8-3-2-4-9-24)43-35(41-29)13-15-39-43/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H,40,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 632.70 g/mol, XLogP of 7.00, 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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 175039562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).