4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H22ClN3O4 — CID 123484176

IUPAC4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CC=C(c3ncc(C(O)CO)cc3Cl)CC2)c1
InChIInChI=1S/C20H22ClN3O4/c1-28-16-4-2-3-15(10-16)23-20(27)24-7-5-13(6-8-24)19-17(21)9-14(11-22-19)18(26)12-25/h2-5,9-11,18,25-26H,6-8,12H2,1H3,(H,23,27)
InChIKeyMXFRYPNRRBXALJ-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.09
Rot. Bonds5

About 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 123484176) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID123484176
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CC=C(c3ncc(C(O)CO)cc3Cl)CC2)c1
InChIInChI=1S/C20H22ClN3O4/c1-28-16-4-2-3-15(10-16)23-20(27)24-7-5-13(6-8-24)19-17(21)9-14(11-22-19)18(26)12-25/h2-5,9-11,18,25-26H,6-8,12H2,1H3,(H,23,27)
InChIKeyMXFRYPNRRBXALJ-UHFFFAOYSA-N
XLogP3.09
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;(1S)-1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol;(4-nitrophenyl) N-[3-chloro-4-(trifluoromethyl)phenyl]carbamate;sulfane
CID 159365515
4-[3-chloro-5-[2,3-dihydrofuran-2-yl(hydroxy)methyl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042675
4-[3-chloro-5-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380903
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 144813754
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 160703448
(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol
CID 163779671
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
4-[3-chloro-5-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]propane-1,3-diol;(4-nitrophenyl) N-[4-(trifluoromethyl)phenyl]carbamate;hydrochloride
CID 157312273
4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 121257476
4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362166
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 123484176) is 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is COc1cccc(NC(=O)N2CC=C(c3ncc(C(O)CO)cc3Cl)CC2)c1.
What is the InChIKey of 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is MXFRYPNRRBXALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-28-16-4-2-3-15(10-16)23-20(27)24-7-5-13(6-8-24)19-17(21)9-14(11-22-19)18(26)12-25/h2-5,9-11,18,25-26H,6-8,12H2,1H3,(H,23,27).
What are the key properties of 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 123484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).