N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide

C18H20ClN3O2 — CID 95207111

IUPACN-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccco1)C1=CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C18H20ClN3O2/c1-13(21-18(23)16-5-3-9-24-16)15-4-2-8-22(12-15)11-14-6-7-17(19)20-10-14/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyBGTPWLANGLHUCC-CYBMUJFWSA-N
MW345.83 g/mol
LogP3.28
Rot. Bonds5

About N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide (PubChem CID 95207111) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide
PubChem CID95207111
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccco1)C1=CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C18H20ClN3O2/c1-13(21-18(23)16-5-3-9-24-16)15-4-2-8-22(12-15)11-14-6-7-17(19)20-10-14/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyBGTPWLANGLHUCC-CYBMUJFWSA-N
XLogP3.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide (CID 95207111) is N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide is C[C@@H](NC(=O)c1ccco1)C1=CCCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide?
The InChIKey is BGTPWLANGLHUCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-13(21-18(23)16-5-3-9-24-16)15-4-2-8-22(12-15)11-14-6-7-17(19)20-10-14/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide?
N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 95207111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).