3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide

C23H27F3N6O3 — CID 58783667

IUPAC3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(C(=O)NCCC(F)(F)F)n12
InChIInChI=1S/C23H27F3N6O3/c1-22(2,27)21(34)29-16(14-35-13-15-7-4-3-5-8-15)19-31-30-18-10-6-9-17(32(18)19)20(33)28-12-11-23(24,25)26/h3-10,16H,11-14,27H2,1-2H3,(H,28,33)(H,29,34)/t16-/m1/s1
InChIKeyPLAKCNAOCJDMBY-MRXNPFEDSA-N
MW492.50 g/mol
LogP2.52
Rot. Bonds10

About 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide

3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide (PubChem CID 58783667) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide
PubChem CID58783667
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(C(=O)NCCC(F)(F)F)n12
InChIInChI=1S/C23H27F3N6O3/c1-22(2,27)21(34)29-16(14-35-13-15-7-4-3-5-8-15)19-31-30-18-10-6-9-17(32(18)19)20(33)28-12-11-23(24,25)26/h3-10,16H,11-14,27H2,1-2H3,(H,28,33)(H,29,34)/t16-/m1/s1
InChIKeyPLAKCNAOCJDMBY-MRXNPFEDSA-N
XLogP2.52
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide?
The IUPAC name of 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide (CID 58783667) is 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(C(=O)NCCC(F)(F)F)n12.
What is the InChIKey of 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide?
The InChIKey is PLAKCNAOCJDMBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-22(2,27)21(34)29-16(14-35-13-15-7-4-3-5-8-15)19-31-30-18-10-6-9-17(32(18)19)20(33)28-12-11-23(24,25)26/h3-10,16H,11-14,27H2,1-2H3,(H,28,33)(H,29,34)/t16-/m1/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide?
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxamide is sourced from PubChem (CID 58783667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).