2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide

C19H20BrCl2N5O2 — CID 58783659

IUPAC2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide
SMILESCOc1c(Cl)cc(C[C@@H](NC(=O)C(C)(C)N)c2nnc3ccc(Br)cn23)cc1Cl
InChIInChI=1S/C19H20BrCl2N5O2/c1-19(2,23)18(28)24-14(8-10-6-12(21)16(29-3)13(22)7-10)17-26-25-15-5-4-11(20)9-27(15)17/h4-7,9,14H,8,23H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyKMMQYSKLVRDQJG-CQSZACIVSA-N
MW501.21 g/mol
LogP3.94
Rot. Bonds6

About 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide

2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide (PubChem CID 58783659) has the molecular formula C19H20BrCl2N5O2 and a molecular weight of 501.21 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide
PubChem CID58783659
Molecular FormulaC19H20BrCl2N5O2
Molecular Weight501.21 g/mol
Exact Mass499.02
IUPAC Name2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide
SMILESCOc1c(Cl)cc(C[C@@H](NC(=O)C(C)(C)N)c2nnc3ccc(Br)cn23)cc1Cl
InChIInChI=1S/C19H20BrCl2N5O2/c1-19(2,23)18(28)24-14(8-10-6-12(21)16(29-3)13(22)7-10)17-26-25-15-5-4-11(20)9-27(15)17/h4-7,9,14H,8,23H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyKMMQYSKLVRDQJG-CQSZACIVSA-N
XLogP3.94
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.21
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide (CID 58783659) is 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide is COc1c(Cl)cc(C[C@@H](NC(=O)C(C)(C)N)c2nnc3ccc(Br)cn23)cc1Cl.
What is the InChIKey of 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide?
The InChIKey is KMMQYSKLVRDQJG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20BrCl2N5O2/c1-19(2,23)18(28)24-14(8-10-6-12(21)16(29-3)13(22)7-10)17-26-25-15-5-4-11(20)9-27(15)17/h4-7,9,14H,8,23H2,1-3H3,(H,24,28)/t14-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide?
2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide has a molecular weight of 501.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 58783659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).