N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide

C22H22ClF2N5O — CID 10049188

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide
SMILESNCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C22H22ClF2N5O/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30-18)29-14-22(24,25)19-5-1-2-9-27-19/h1-10H,11-14,26H2,(H,28,31)(H,29,30)
InChIKeyRNVGBVXDYAELOA-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.65
Rot. Bonds9

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide (PubChem CID 10049188) has the molecular formula C22H22ClF2N5O and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide
PubChem CID10049188
Molecular FormulaC22H22ClF2N5O
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide
SMILESNCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C22H22ClF2N5O/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30-18)29-14-22(24,25)19-5-1-2-9-27-19/h1-10H,11-14,26H2,(H,28,31)(H,29,30)
InChIKeyRNVGBVXDYAELOA-UHFFFAOYSA-N
XLogP3.65
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide (CID 10049188) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide is NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)n1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide?
The InChIKey is RNVGBVXDYAELOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30-18)29-14-22(24,25)19-5-1-2-9-27-19/h1-10H,11-14,26H2,(H,28,31)(H,29,30).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide has a molecular weight of 445.90 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 10049188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).