N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide

C36H39FN4O4 — CID 123823668

IUPACN-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide
SMILESCC(CCNC(=O)c1ccc(COc2ccccc2)nc1)Cc1cc(F)cc(OCc2ccc(C(=O)NC(C)C3CC3)cn2)c1
InChIInChI=1S/C36H39FN4O4/c1-24(14-15-38-35(42)28-10-12-31(39-20-28)22-44-33-6-4-3-5-7-33)16-26-17-30(37)19-34(18-26)45-23-32-13-11-29(21-40-32)36(43)41-25(2)27-8-9-27/h3-7,10-13,17-21,24-25,27H,8-9,14-16,22-23H2,1-2H3,(H,38,42)(H,41,43)
InChIKeyBCWLGYIRUZQWPW-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.30
Rot. Bonds15

About N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide

N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide (PubChem CID 123823668) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide
PubChem CID123823668
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC NameN-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide
SMILESCC(CCNC(=O)c1ccc(COc2ccccc2)nc1)Cc1cc(F)cc(OCc2ccc(C(=O)NC(C)C3CC3)cn2)c1
InChIInChI=1S/C36H39FN4O4/c1-24(14-15-38-35(42)28-10-12-31(39-20-28)22-44-33-6-4-3-5-7-33)16-26-17-30(37)19-34(18-26)45-23-32-13-11-29(21-40-32)36(43)41-25(2)27-8-9-27/h3-7,10-13,17-21,24-25,27H,8-9,14-16,22-23H2,1-2H3,(H,38,42)(H,41,43)
InChIKeyBCWLGYIRUZQWPW-UHFFFAOYSA-N
XLogP6.30
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Azd-3161
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4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
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N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
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5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
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N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
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6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
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CID 22052465

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide (CID 123823668) is N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide is CC(CCNC(=O)c1ccc(COc2ccccc2)nc1)Cc1cc(F)cc(OCc2ccc(C(=O)NC(C)C3CC3)cn2)c1.
What is the InChIKey of N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide?
The InChIKey is BCWLGYIRUZQWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-24(14-15-38-35(42)28-10-12-31(39-20-28)22-44-33-6-4-3-5-7-33)16-26-17-30(37)19-34(18-26)45-23-32-13-11-29(21-40-32)36(43)41-25(2)27-8-9-27/h3-7,10-13,17-21,24-25,27H,8-9,14-16,22-23H2,1-2H3,(H,38,42)(H,41,43).
What are the key properties of N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide?
N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]-3-methylbutyl]-6-(phenoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 123823668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).