1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide

C26H27Cl3N6O2 — CID 158072207

IUPAC1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2c(Cl)cncc2-c2ccccc2)C1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)C1
InChIInChI=1S/C16H16ClN3O.C10H11Cl2N3O/c17-14-9-19-8-13(11-4-2-1-3-5-11)15(14)20-7-6-12(10-20)16(18)21;11-7-3-14-4-8(12)9(7)15-2-1-6(5-15)10(13)16/h1-5,8-9,12H,6-7,10H2,(H2,18,21);3-4,6H,1-2,5H2,(H2,13,16)
InChIKeyFLYMDEODJVYXQR-UHFFFAOYSA-N
MW561.90 g/mol
LogP4.41
Rot. Bonds5

About 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide

1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 158072207) has the molecular formula C26H27Cl3N6O2 and a molecular weight of 561.90 g/mol. Its IUPAC name is 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID158072207
Molecular FormulaC26H27Cl3N6O2
Molecular Weight561.90 g/mol
Exact Mass560.13
IUPAC Name1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2c(Cl)cncc2-c2ccccc2)C1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)C1
InChIInChI=1S/C16H16ClN3O.C10H11Cl2N3O/c17-14-9-19-8-13(11-4-2-1-3-5-11)15(14)20-7-6-12(10-20)16(18)21;11-7-3-14-4-8(12)9(7)15-2-1-6(5-15)10(13)16/h1-5,8-9,12H,6-7,10H2,(H2,18,21);3-4,6H,1-2,5H2,(H2,13,16)
InChIKeyFLYMDEODJVYXQR-UHFFFAOYSA-N
XLogP4.41
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cct251545
CID 77050682
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
8-[3-chloro-5-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118407979
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decane-1,3-dione
CID 118730682
8-(3-Chloro-5-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 91928418
1-[3-Chloro-5-(3-morpholin-4-ylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 118730659
1-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 118730660
7-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 118730666
8-[3-Chloro-5-(4-piperidin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118730673

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide (CID 158072207) is 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2c(Cl)cncc2-c2ccccc2)C1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)C1.
What is the InChIKey of 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is FLYMDEODJVYXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O.C10H11Cl2N3O/c17-14-9-19-8-13(11-4-2-1-3-5-11)15(14)20-7-6-12(10-20)16(18)21;11-7-3-14-4-8(12)9(7)15-2-1-6(5-15)10(13)16/h1-5,8-9,12H,6-7,10H2,(H2,18,21);3-4,6H,1-2,5H2,(H2,13,16).
What are the key properties of 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide?
1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 561.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide;1-(3,5-dichloro-4-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 158072207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).