(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide

C21H21ClN4O3 — CID 128973049

IUPAC(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCOc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C21H21ClN4O3/c1-28-18-5-3-2-4-16(18)26-17(8-10-25-26)20-15(9-11-29-20)21(27)24-13-14-6-7-19(22)23-12-14/h2-8,10,12,15,20H,9,11,13H2,1H3,(H,24,27)/t15-,20-/m0/s1
InChIKeyCCVJNCOPNIDGIN-YWZLYKJASA-N
MW412.88 g/mol
LogP3.32
Rot. Bonds6

About (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide

(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide (PubChem CID 128973049) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
PubChem CID128973049
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
SMILESCOc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C21H21ClN4O3/c1-28-18-5-3-2-4-16(18)26-17(8-10-25-26)20-15(9-11-29-20)21(27)24-13-14-6-7-19(22)23-12-14/h2-8,10,12,15,20H,9,11,13H2,1H3,(H,24,27)/t15-,20-/m0/s1
InChIKeyCCVJNCOPNIDGIN-YWZLYKJASA-N
XLogP3.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]-N-(6-methyl-3-pyridinyl)oxolane-3-carboxamide
CID 128972832
(2S,3S)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]-N-[(1S)-1-(5-methylfuran-2-yl)ethyl]oxolane-3-carboxamide
CID 129324027
(2S,3S)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide
CID 128969414
(2S,3S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]oxolane-3-carboxamide
CID 128974294
(2R,3R)-N-[(6-methoxy-3-pyridinyl)methyl]-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 154796427
(2S,3S)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[(6-methoxy-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 128965082
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-(2-methylpyrazol-3-yl)oxolane-3-carboxamide
CID 129000051
(2R,3R)-2-(2-methylpyrazol-3-yl)-N-[(5-methyl-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 128966406
(2S,3S)-2-[2-(2-methylphenyl)pyrazol-3-yl]-N-[(3S)-oxolan-3-yl]oxolane-3-carboxamide
CID 129323422
(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-(1-methylpyrazol-4-yl)oxolane-3-carboxamide
CID 129005917
1-benzyl-N-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 136579030
N-[(6-chloro-3-pyridinyl)methyl]-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 60543780

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide (CID 128973049) is (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide is COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1ccc(Cl)nc1.
What is the InChIKey of (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
The InChIKey is CCVJNCOPNIDGIN-YWZLYKJASA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-28-18-5-3-2-4-16(18)26-17(8-10-25-26)20-15(9-11-29-20)21(27)24-13-14-6-7-19(22)23-12-14/h2-8,10,12,15,20H,9,11,13H2,1H3,(H,24,27)/t15-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide?
(2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(6-chloro-3-pyridinyl)methyl]-2-[2-(2-methoxyphenyl)pyrazol-3-yl]oxolane-3-carboxamide is sourced from PubChem (CID 128973049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).