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

C21H22ClF5N6O — CID 11341103

IUPAC5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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(OCCCN3CCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)30-19-17(18(22)31-20-28-11-29-33(19)20)16-14(23)9-13(10-15(16)24)34-8-4-7-32-5-2-3-6-32/h9-12,30H,2-8H2,1H3/t12-/m0/s1
InChIKeyMEZUNAKNPOIBGG-LBPRGKRZSA-N
MW504.89 g/mol
LogP4.95
Rot. Bonds8

About 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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-pyrrolidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11341103) has the molecular formula C21H22ClF5N6O and a molecular weight of 504.89 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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-pyrrolidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11341103
Molecular FormulaC21H22ClF5N6O
Molecular Weight504.89 g/mol
Exact Mass504.15
IUPAC Name5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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(OCCCN3CCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)30-19-17(18(22)31-20-28-11-29-33(19)20)16-14(23)9-13(10-15(16)24)34-8-4-7-32-5-2-3-6-32/h9-12,30H,2-8H2,1H3/t12-/m0/s1
InChIKeyMEZUNAKNPOIBGG-LBPRGKRZSA-N
XLogP4.95
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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-pyrrolidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11341103) is 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(OCCCN3CCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MEZUNAKNPOIBGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)30-19-17(18(22)31-20-28-11-29-33(19)20)16-14(23)9-13(10-15(16)24)34-8-4-7-32-5-2-3-6-32/h9-12,30H,2-8H2,1H3/t12-/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-(3-pyrrolidin-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-pyrrolidin-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 504.89 g/mol, XLogP of 4.95, 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-pyrrolidin-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 11341103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).