5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H24ClF5N6O — CID 11156635

IUPAC5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN3CCCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C22H24ClF5N6O/c1-13(22(26,27)28)31-20-18(19(23)32-21-29-12-30-34(20)21)17-15(24)10-14(11-16(17)25)35-9-5-8-33-6-3-2-4-7-33/h10-13,31H,2-9H2,1H3/t13-/m0/s1
InChIKeyUWVYORNWUVNEHV-ZDUSSCGKSA-N
MW518.92 g/mol
LogP5.34
Rot. Bonds8

About 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11156635) has the molecular formula C22H24ClF5N6O and a molecular weight of 518.92 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11156635
Molecular FormulaC22H24ClF5N6O
Molecular Weight518.92 g/mol
Exact Mass518.16
IUPAC Name5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN3CCCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C22H24ClF5N6O/c1-13(22(26,27)28)31-20-18(19(23)32-21-29-12-30-34(20)21)17-15(24)10-14(11-16(17)25)35-9-5-8-33-6-3-2-4-7-33/h10-13,31H,2-9H2,1H3/t13-/m0/s1
InChIKeyUWVYORNWUVNEHV-ZDUSSCGKSA-N
XLogP5.34
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11156635) is 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UWVYORNWUVNEHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClF5N6O/c1-13(22(26,27)28)31-20-18(19(23)32-21-29-12-30-34(20)21)17-15(24)10-14(11-16(17)25)35-9-5-8-33-6-3-2-4-7-33/h10-13,31H,2-9H2,1H3/t13-/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 518.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11156635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).