3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide

C18H14ClN5O — CID 166581378

IUPAC3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide
SMILESN#Cc1c(-c2ccncc2)c[nH]c1NC(=O)CCc1ccc(Cl)nc1
InChIInChI=1S/C18H14ClN5O/c19-16-3-1-12(10-22-16)2-4-17(25)24-18-14(9-20)15(11-23-18)13-5-7-21-8-6-13/h1,3,5-8,10-11,23H,2,4H2,(H,24,25)
InChIKeyROGWYKBEIAQPNX-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.57
Rot. Bonds5

About 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide

3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide (PubChem CID 166581378) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide
PubChem CID166581378
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide
SMILESN#Cc1c(-c2ccncc2)c[nH]c1NC(=O)CCc1ccc(Cl)nc1
InChIInChI=1S/C18H14ClN5O/c19-16-3-1-12(10-22-16)2-4-17(25)24-18-14(9-20)15(11-23-18)13-5-7-21-8-6-13/h1,3,5-8,10-11,23H,2,4H2,(H,24,25)
InChIKeyROGWYKBEIAQPNX-UHFFFAOYSA-N
XLogP3.57
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide (CID 166581378) is 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide is N#Cc1c(-c2ccncc2)c[nH]c1NC(=O)CCc1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide?
The InChIKey is ROGWYKBEIAQPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-16-3-1-12(10-22-16)2-4-17(25)24-18-14(9-20)15(11-23-18)13-5-7-21-8-6-13/h1,3,5-8,10-11,23H,2,4H2,(H,24,25).
What are the key properties of 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide?
3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide has a molecular weight of 351.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-N-(3-cyano-4-pyridin-4-yl-1H-pyrrol-2-yl)propanamide is sourced from PubChem (CID 166581378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).