N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide

C22H18F2N2O2 — CID 150594045

IUPACN-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide
SMILESC#CCCCOc1c(F)ccc(NC(=O)c2ccc3nc(C)ccc3c2)c1F
InChIInChI=1S/C22H18F2N2O2/c1-3-4-5-12-28-21-17(23)9-11-19(20(21)24)26-22(27)16-8-10-18-15(13-16)7-6-14(2)25-18/h1,6-11,13H,4-5,12H2,2H3,(H,26,27)
InChIKeyIQMCKJVRMKSMHJ-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.87
Rot. Bonds6

About N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide

N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide (PubChem CID 150594045) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide
PubChem CID150594045
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC NameN-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide
SMILESC#CCCCOc1c(F)ccc(NC(=O)c2ccc3nc(C)ccc3c2)c1F
InChIInChI=1S/C22H18F2N2O2/c1-3-4-5-12-28-21-17(23)9-11-19(20(21)24)26-22(27)16-8-10-18-15(13-16)7-6-14(2)25-18/h1,6-11,13H,4-5,12H2,2H3,(H,26,27)
InChIKeyIQMCKJVRMKSMHJ-UHFFFAOYSA-N
XLogP4.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide?
The IUPAC name of N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide (CID 150594045) is N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide.
What is the SMILES notation for N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide?
The canonical SMILES for N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide is C#CCCCOc1c(F)ccc(NC(=O)c2ccc3nc(C)ccc3c2)c1F.
What is the InChIKey of N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide?
The InChIKey is IQMCKJVRMKSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-3-4-5-12-28-21-17(23)9-11-19(20(21)24)26-22(27)16-8-10-18-15(13-16)7-6-14(2)25-18/h1,6-11,13H,4-5,12H2,2H3,(H,26,27).
What are the key properties of N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide?
N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide has a molecular weight of 380.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-3-pent-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 150594045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).