6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide

C16H14ClN5O — CID 165414459

IUPAC6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)nc2)C1
InChIInChI=1S/C16H14ClN5O/c17-14-8-19-5-3-13(14)15-2-1-11(7-20-15)16(23)21-12-4-6-22(9-12)10-18/h1-3,5,7-8,12H,4,6,9H2,(H,21,23)/t12-/m1/s1
InChIKeyUPDWFPHIHPERDH-GFCCVEGCSA-N
MW327.78 g/mol
LogP2.08
Rot. Bonds3

About 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide

6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 165414459) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID165414459
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)nc2)C1
InChIInChI=1S/C16H14ClN5O/c17-14-8-19-5-3-13(14)15-2-1-11(7-20-15)16(23)21-12-4-6-22(9-12)10-18/h1-3,5,7-8,12H,4,6,9H2,(H,21,23)/t12-/m1/s1
InChIKeyUPDWFPHIHPERDH-GFCCVEGCSA-N
XLogP2.08
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide (CID 165414459) is 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide is N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)nc2)C1.
What is the InChIKey of 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is UPDWFPHIHPERDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-14-8-19-5-3-13(14)15-2-1-11(7-20-15)16(23)21-12-4-6-22(9-12)10-18/h1-3,5,7-8,12H,4,6,9H2,(H,21,23)/t12-/m1/s1.
What are the key properties of 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide?
6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 327.78 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 165414459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).