5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

C23H25N5O3 — CID 42449745

IUPAC5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
SMILESCc1cc(C)n(CCC(=O)NC[C@@H]2Cc3cccc(-c4cncc(C(N)=O)c4)c3O2)n1
InChIInChI=1S/C23H25N5O3/c1-14-8-15(2)28(27-14)7-6-21(29)26-13-19-10-16-4-3-5-20(22(16)31-19)17-9-18(23(24)30)12-25-11-17/h3-5,8-9,11-12,19H,6-7,10,13H2,1-2H3,(H2,24,30)(H,26,29)/t19-/m0/s1
InChIKeyKBRRPKLQXKBJND-IBGZPJMESA-N
MW419.49 g/mol
LogP2.17
Rot. Bonds7

About 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide (PubChem CID 42449745) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
PubChem CID42449745
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
SMILESCc1cc(C)n(CCC(=O)NC[C@@H]2Cc3cccc(-c4cncc(C(N)=O)c4)c3O2)n1
InChIInChI=1S/C23H25N5O3/c1-14-8-15(2)28(27-14)7-6-21(29)26-13-19-10-16-4-3-5-20(22(16)31-19)17-9-18(23(24)30)12-25-11-17/h3-5,8-9,11-12,19H,6-7,10,13H2,1-2H3,(H2,24,30)(H,26,29)/t19-/m0/s1
InChIKeyKBRRPKLQXKBJND-IBGZPJMESA-N
XLogP2.17
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(oxolane-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
CID 126467458
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3-methylpyrazol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45187464
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide
CID 126467343
4-[2-[[3-(furan-2-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 45195210
3,3-dimethyl-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 26359145
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42248339
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 92603164
3-(3-methylphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42246342
1-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
CID 45166516
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45166677
1-methyl-N-[[(2S)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 42434784

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide (CID 42449745) is 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide is Cc1cc(C)n(CCC(=O)NC[C@@H]2Cc3cccc(-c4cncc(C(N)=O)c4)c3O2)n1.
What is the InChIKey of 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide?
The InChIKey is KBRRPKLQXKBJND-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14-8-15(2)28(27-14)7-6-21(29)26-13-19-10-16-4-3-5-20(22(16)31-19)17-9-18(23(24)30)12-25-11-17/h3-5,8-9,11-12,19H,6-7,10,13H2,1-2H3,(H2,24,30)(H,26,29)/t19-/m0/s1.
What are the key properties of 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide?
5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 42449745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).