N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

C22H25N3O3 — CID 54652265

IUPACN-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1)C(=O)c1ccccn1
InChIInChI=1S/C22H25N3O3/c1-24(22(28)17-9-5-6-12-23-17)13-18-20(15-7-3-2-4-8-15)19(14-26)25(18)21(27)16-10-11-16/h2-9,12,16,18-20,26H,10-11,13-14H2,1H3/t18-,19+,20-/m0/s1
InChIKeyKBFRVIVNALPZSQ-ZCNNSNEGSA-N
MW379.46 g/mol
LogP1.92
Rot. Bonds6

About N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 54652265) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID54652265
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1)C(=O)c1ccccn1
InChIInChI=1S/C22H25N3O3/c1-24(22(28)17-9-5-6-12-23-17)13-18-20(15-7-3-2-4-8-15)19(14-26)25(18)21(27)16-10-11-16/h2-9,12,16,18-20,26H,10-11,13-14H2,1H3/t18-,19+,20-/m0/s1
InChIKeyKBFRVIVNALPZSQ-ZCNNSNEGSA-N
XLogP1.92
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652151
N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54651921
3-cyclopentyl-1-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-1-ethylurea
CID 54652015
N-[[(2R,3S,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 54651429
N-methyl-N-(piperidin-4-ylmethyl)pyridine-2-carboxamide
CID 79721118
N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54651466
N-[[(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]acetamide
CID 54651938
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54652209
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]pyridine-2-carboxamide
CID 54651351
N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]cyclobutanecarboxamide
CID 54652366
N-methyl-N-[2-[methyl(pyridine-2-carbonyl)amino]ethyl]pyridine-2-carboxamide
CID 86031517
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (CID 54652265) is N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is CN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1)C(=O)c1ccccn1.
What is the InChIKey of N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is KBFRVIVNALPZSQ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24(22(28)17-9-5-6-12-23-17)13-18-20(15-7-3-2-4-8-15)19(14-26)25(18)21(27)16-10-11-16/h2-9,12,16,18-20,26H,10-11,13-14H2,1H3/t18-,19+,20-/m0/s1.
What are the key properties of N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 54652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).