N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide

C35H33F2N5O4 — CID 73349433

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H33F2N5O4/c1-44-32-21-26-29(22-33(32)45-19-5-18-42-16-3-2-4-17-42)38-15-13-30(26)46-31-11-10-25(20-27(31)37)40-35(43)34-39-14-12-28(41-34)23-6-8-24(36)9-7-23/h6-15,20-22H,2-5,16-19H2,1H3,(H,40,43)
InChIKeyDJUMASKGAAJJIF-UHFFFAOYSA-N
MW625.68 g/mol
LogP7.28
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 73349433) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID73349433
Molecular FormulaC35H33F2N5O4
Molecular Weight625.68 g/mol
Exact Mass625.25
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H33F2N5O4/c1-44-32-21-26-29(22-33(32)45-19-5-18-42-16-3-2-4-17-42)38-15-13-30(26)46-31-11-10-25(20-27(31)37)40-35(43)34-39-14-12-28(41-34)23-6-8-24(36)9-7-23/h6-15,20-22H,2-5,16-19H2,1H3,(H,40,43)
InChIKeyDJUMASKGAAJJIF-UHFFFAOYSA-N
XLogP7.28
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide (CID 73349433) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is DJUMASKGAAJJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c1-44-32-21-26-29(22-33(32)45-19-5-18-42-16-3-2-4-17-42)38-15-13-30(26)46-31-11-10-25(20-27(31)37)40-35(43)34-39-14-12-28(41-34)23-6-8-24(36)9-7-23/h6-15,20-22H,2-5,16-19H2,1H3,(H,40,43).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 625.68 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 73349433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).