N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

C19H19ClN4O3 — CID 166412459

IUPACN-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(c3ncccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN4O3/c1-2-17(26)22-12-5-6-16(25)14(10-12)19(27)23-13-7-9-24(11-13)18-15(20)4-3-8-21-18/h2-6,8,10,13,25H,1,7,9,11H2,(H,22,26)(H,23,27)
InChIKeyHUEHXVZOCHZHEW-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.57
Rot. Bonds5

About N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412459) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412459
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC NameN-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(c3ncccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN4O3/c1-2-17(26)22-12-5-6-16(25)14(10-12)19(27)23-13-7-9-24(11-13)18-15(20)4-3-8-21-18/h2-6,8,10,13,25H,1,7,9,11H2,(H,22,26)(H,23,27)
InChIKeyHUEHXVZOCHZHEW-UHFFFAOYSA-N
XLogP2.57
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412459) is N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(c3ncccc3Cl)C2)c1.
What is the InChIKey of N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is HUEHXVZOCHZHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-2-17(26)22-12-5-6-16(25)14(10-12)19(27)23-13-7-9-24(11-13)18-15(20)4-3-8-21-18/h2-6,8,10,13,25H,1,7,9,11H2,(H,22,26)(H,23,27).
What are the key properties of N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 386.84 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).