6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C29H22F3N5O3 — CID 25156466

IUPAC6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cccc3c2)ccn1
InChIInChI=1S/C29H22F3N5O3/c1-17-15-37(16-34-17)22-12-20(29(30,31)32)11-21(13-22)36-28(39)26-5-3-4-19-10-23(6-7-25(19)26)40-24-8-9-33-27(14-24)35-18(2)38/h3-16H,1-2H3,(H,36,39)(H,33,35,38)
InChIKeyNCDSIHAUXWZPTP-UHFFFAOYSA-N
MW545.52 g/mol
LogP6.75
Rot. Bonds6

About 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 25156466) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID25156466
Molecular FormulaC29H22F3N5O3
Molecular Weight545.52 g/mol
Exact Mass545.17
IUPAC Name6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cccc3c2)ccn1
InChIInChI=1S/C29H22F3N5O3/c1-17-15-37(16-34-17)22-12-20(29(30,31)32)11-21(13-22)36-28(39)26-5-3-4-19-10-23(6-7-25(19)26)40-24-8-9-33-27(14-24)35-18(2)38/h3-16H,1-2H3,(H,36,39)(H,33,35,38)
InChIKeyNCDSIHAUXWZPTP-UHFFFAOYSA-N
XLogP6.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Risimtinib
CID 145351764
TLX agonist 10
CID 162679531
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
TRK Inhibitor 7d
CID 163321789
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
Nvp-baw2881
CID 16004702
3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-{4-[(1-methyl-4-piperidinyl)oxy]-3-(trifluoromethyl)phenyl}benzamide
CID 24826656
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51354885
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
(2R)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-({2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355182
7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-N-[3-[(isopropylamino)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355459
(2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355733

Frequently Asked Questions

What is the IUPAC name of 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 25156466) is 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cccc3c2)ccn1.
What is the InChIKey of 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is NCDSIHAUXWZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-17-15-37(16-34-17)22-12-20(29(30,31)32)11-21(13-22)36-28(39)26-5-3-4-19-10-23(6-7-25(19)26)40-24-8-9-33-27(14-24)35-18(2)38/h3-16H,1-2H3,(H,36,39)(H,33,35,38).
What are the key properties of 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25156466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).