4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid

C22H24ClF5N6O4 — CID 162583295

IUPAC4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C(O)CCC(=O)O)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C22H24ClF5N6O4/c1-11(22(26,27)28)31-20-18(19(23)32-21-29-10-30-34(20)21)17-13(24)8-12(9-14(17)25)38-7-3-6-33(2)15(35)4-5-16(36)37/h8-11,15,31,35H,3-7H2,1-2H3,(H,36,37)/t11-,15?/m0/s1
InChIKeyJGQZEDNHWDSGGU-VPHXOMNUSA-N
MW566.92 g/mol
LogP3.97
Rot. Bonds12

About 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid

4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid (PubChem CID 162583295) has the molecular formula C22H24ClF5N6O4 and a molecular weight of 566.92 g/mol. Its IUPAC name is 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid
PubChem CID162583295
Molecular FormulaC22H24ClF5N6O4
Molecular Weight566.92 g/mol
Exact Mass566.15
IUPAC Name4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C(O)CCC(=O)O)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C22H24ClF5N6O4/c1-11(22(26,27)28)31-20-18(19(23)32-21-29-10-30-34(20)21)17-13(24)8-12(9-14(17)25)38-7-3-6-33(2)15(35)4-5-16(36)37/h8-11,15,31,35H,3-7H2,1-2H3,(H,36,37)/t11-,15?/m0/s1
InChIKeyJGQZEDNHWDSGGU-VPHXOMNUSA-N
XLogP3.97
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.92
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid (CID 162583295) is 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid is C[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C(O)CCC(=O)O)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid?
The InChIKey is JGQZEDNHWDSGGU-VPHXOMNUSA-N. The full InChI is InChI=1S/C22H24ClF5N6O4/c1-11(22(26,27)28)31-20-18(19(23)32-21-29-10-30-34(20)21)17-13(24)8-12(9-14(17)25)38-7-3-6-33(2)15(35)4-5-16(36)37/h8-11,15,31,35H,3-7H2,1-2H3,(H,36,37)/t11-,15?/m0/s1.
What are the key properties of 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid?
4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid has a molecular weight of 566.92 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 162583295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).