N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide

C17H18Cl2N4O2 — CID 170715431

IUPACN-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide
SMILESCN1CC[C@H](Oc2cc(NC(=O)Cc3ccc(Cl)nc3)ncc2Cl)C1
InChIInChI=1S/C17H18Cl2N4O2/c1-23-5-4-12(10-23)25-14-7-16(21-9-13(14)18)22-17(24)6-11-2-3-15(19)20-8-11/h2-3,7-9,12H,4-6,10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyACDIPMQYBCKEEN-LBPRGKRZSA-N
MW381.26 g/mol
LogP3.05
Rot. Bonds5

About N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide

N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide (PubChem CID 170715431) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide
PubChem CID170715431
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC NameN-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide
SMILESCN1CC[C@H](Oc2cc(NC(=O)Cc3ccc(Cl)nc3)ncc2Cl)C1
InChIInChI=1S/C17H18Cl2N4O2/c1-23-5-4-12(10-23)25-14-7-16(21-9-13(14)18)22-17(24)6-11-2-3-15(19)20-8-11/h2-3,7-9,12H,4-6,10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyACDIPMQYBCKEEN-LBPRGKRZSA-N
XLogP3.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide?
The IUPAC name of N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide (CID 170715431) is N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide?
The canonical SMILES for N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide is CN1CC[C@H](Oc2cc(NC(=O)Cc3ccc(Cl)nc3)ncc2Cl)C1.
What is the InChIKey of N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide?
The InChIKey is ACDIPMQYBCKEEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-23-5-4-12(10-23)25-14-7-16(21-9-13(14)18)22-17(24)6-11-2-3-15(19)20-8-11/h2-3,7-9,12H,4-6,10H2,1H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide?
N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide has a molecular weight of 381.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 170715431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).