4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

C25H28ClFN4O2 — CID 118003394

IUPAC4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1ccc(Cl)nc1
InChIInChI=1S/C25H28ClFN4O2/c1-3-21(29-15-22(32)19-10-11-23(26)30-14-19)13-17-6-8-18(9-7-17)25(33)31(2)16-20-5-4-12-28-24(20)27/h4-12,14,21-22,29,32H,3,13,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyJWQPBHTVOCQOQC-VXKWHMMOSA-N
MW470.98 g/mol
LogP4.19
Rot. Bonds10

About 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 118003394) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID118003394
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1ccc(Cl)nc1
InChIInChI=1S/C25H28ClFN4O2/c1-3-21(29-15-22(32)19-10-11-23(26)30-14-19)13-17-6-8-18(9-7-17)25(33)31(2)16-20-5-4-12-28-24(20)27/h4-12,14,21-22,29,32H,3,13,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyJWQPBHTVOCQOQC-VXKWHMMOSA-N
XLogP4.19
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
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 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (CID 118003394) is 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is CC[C@@H](Cc1ccc(C(=O)N(C)Cc2cccnc2F)cc1)NC[C@H](O)c1ccc(Cl)nc1.
What is the InChIKey of 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is JWQPBHTVOCQOQC-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-3-21(29-15-22(32)19-10-11-23(26)30-14-19)13-17-6-8-18(9-7-17)25(33)31(2)16-20-5-4-12-28-24(20)27/h4-12,14,21-22,29,32H,3,13,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?
4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 470.98 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 118003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).