N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

C26H24ClN5O2 — CID 42325125

IUPACN-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5ncccn5)c4O3)cc2)n1
InChIInChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)/t22-/m0/s1
InChIKeyWWJNRCPAZNWZHN-QFIPXVFZSA-N
MW473.96 g/mol
LogP4.39
Rot. Bonds6

About N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 42325125) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID42325125
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC NameN-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5ncccn5)c4O3)cc2)n1
InChIInChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)/t22-/m0/s1
InChIKeyWWJNRCPAZNWZHN-QFIPXVFZSA-N
XLogP4.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 45184078
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 42212992
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 50976410
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 95137940
(2R)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
CID 42324095
(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
CID 42324103
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 97256536
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42375967
5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42397800
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 42325125) is N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5ncccn5)c4O3)cc2)n1.
What is the InChIKey of N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is WWJNRCPAZNWZHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)/t22-/m0/s1.
What are the key properties of N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 473.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 42325125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).