N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide

C34H36F2N4O6S — CID 87305608

IUPACN-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C34H36F2N4O6S/c1-44-31-19-26-28(20-32(31)45-16-2-13-39-14-10-23(21-41)11-15-39)37-12-9-29(26)46-30-8-7-25(18-27(30)36)40(47)34(43)38-33(42)17-22-3-5-24(35)6-4-22/h3-9,12,18-20,23,41,47H,2,10-11,13-17,21H2,1H3,(H,38,42,43)
InChIKeyFWGUHIAOEUWYCC-UHFFFAOYSA-N
MW666.75 g/mol
LogP5.92
Rot. Bonds12

About N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 87305608) has the molecular formula C34H36F2N4O6S and a molecular weight of 666.75 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID87305608
Molecular FormulaC34H36F2N4O6S
Molecular Weight666.75 g/mol
Exact Mass666.23
IUPAC NameN-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C34H36F2N4O6S/c1-44-31-19-26-28(20-32(31)45-16-2-13-39-14-10-23(21-41)11-15-39)37-12-9-29(26)46-30-8-7-25(18-27(30)36)40(47)34(43)38-33(42)17-22-3-5-24(35)6-4-22/h3-9,12,18-20,23,41,47H,2,10-11,13-17,21H2,1H3,(H,38,42,43)
InChIKeyFWGUHIAOEUWYCC-UHFFFAOYSA-N
XLogP5.92
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide
CID 87305822
N-[[3-fluoro-4-[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide
CID 87098376
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87305315
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
CID 67194610
[1-[2-[4-[4-(4-ethylanilino)-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyethyl]piperidin-4-yl]methanol
CID 142235154
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87305085
N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87529978
1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
CID 123833342
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide
CID 90646072

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide (CID 87305608) is N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCC(CO)CC1.
What is the InChIKey of N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is FWGUHIAOEUWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O6S/c1-44-31-19-26-28(20-32(31)45-16-2-13-39-14-10-23(21-41)11-15-39)37-12-9-29(26)46-30-8-7-25(18-27(30)36)40(47)34(43)38-33(42)17-22-3-5-24(35)6-4-22/h3-9,12,18-20,23,41,47H,2,10-11,13-17,21H2,1H3,(H,38,42,43).
What are the key properties of N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 666.75 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 87305608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).