2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide

C21H18Cl2F2N4O — CID 10003935

IUPAC2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1nc(NCC(F)(F)c2ccccn2)ccc1Cl)NCc1cccc(Cl)c1
InChIInChI=1S/C21H18Cl2F2N4O/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29-17)28-13-21(24,25)18-6-1-2-9-26-18/h1-10H,11-13H2,(H,27,30)(H,28,29)
InChIKeyMCLHUPAIUULXKP-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.85
Rot. Bonds8

About 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide

2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 10003935) has the molecular formula C21H18Cl2F2N4O and a molecular weight of 451.30 g/mol. Its IUPAC name is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID10003935
Molecular FormulaC21H18Cl2F2N4O
Molecular Weight451.30 g/mol
Exact Mass450.08
IUPAC Name2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1nc(NCC(F)(F)c2ccccn2)ccc1Cl)NCc1cccc(Cl)c1
InChIInChI=1S/C21H18Cl2F2N4O/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29-17)28-13-21(24,25)18-6-1-2-9-26-18/h1-10H,11-13H2,(H,27,30)(H,28,29)
InChIKeyMCLHUPAIUULXKP-UHFFFAOYSA-N
XLogP4.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide (CID 10003935) is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(Cc1nc(NCC(F)(F)c2ccccn2)ccc1Cl)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is MCLHUPAIUULXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29-17)28-13-21(24,25)18-6-1-2-9-26-18/h1-10H,11-13H2,(H,27,30)(H,28,29).
What are the key properties of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 451.30 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 10003935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).