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-difluoroanilino]propyl-trimethylazanium

C20H24ClF5N7+ — CID 87676778

IUPAC3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoroanilino]propyl-trimethylazanium
SMILESC[C@H](Nc1c(-c2c(F)cc(NCCC[N+](C)(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H24ClF5N7/c1-11(20(24,25)26)30-18-16(17(21)31-19-28-10-29-32(18)19)15-13(22)8-12(9-14(15)23)27-6-5-7-33(2,3)4/h8-11,27,30H,5-7H2,1-4H3/q+1/t11-/m0/s1
InChIKeyCMWTZZVQPATBTP-NSHDSACASA-N
MW492.90 g/mol
LogP4.59
Rot. Bonds8

About 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-difluoroanilino]propyl-trimethylazanium

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-difluoroanilino]propyl-trimethylazanium (PubChem CID 87676778) has the molecular formula C20H24ClF5N7+ and a molecular weight of 492.90 g/mol. Its IUPAC name is 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-difluoroanilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoroanilino]propyl-trimethylazanium
PubChem CID87676778
Molecular FormulaC20H24ClF5N7+
Molecular Weight492.90 g/mol
Exact Mass492.17
IUPAC Name3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoroanilino]propyl-trimethylazanium
SMILESC[C@H](Nc1c(-c2c(F)cc(NCCC[N+](C)(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H24ClF5N7/c1-11(20(24,25)26)30-18-16(17(21)31-19-28-10-29-32(18)19)15-13(22)8-12(9-14(15)23)27-6-5-7-33(2,3)4/h8-11,27,30H,5-7H2,1-4H3/q+1/t11-/m0/s1
InChIKeyCMWTZZVQPATBTP-NSHDSACASA-N
XLogP4.59
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-difluoroanilino]propyl-trimethylazanium?
The IUPAC name of 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-difluoroanilino]propyl-trimethylazanium (CID 87676778) is 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-difluoroanilino]propyl-trimethylazanium.
What is the SMILES notation for 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-difluoroanilino]propyl-trimethylazanium?
The canonical SMILES for 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-difluoroanilino]propyl-trimethylazanium is C[C@H](Nc1c(-c2c(F)cc(NCCC[N+](C)(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 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-difluoroanilino]propyl-trimethylazanium?
The InChIKey is CMWTZZVQPATBTP-NSHDSACASA-N. The full InChI is InChI=1S/C20H24ClF5N7/c1-11(20(24,25)26)30-18-16(17(21)31-19-28-10-29-32(18)19)15-13(22)8-12(9-14(15)23)27-6-5-7-33(2,3)4/h8-11,27,30H,5-7H2,1-4H3/q+1/t11-/m0/s1.
What are the key properties of 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-difluoroanilino]propyl-trimethylazanium?
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-difluoroanilino]propyl-trimethylazanium has a molecular weight of 492.90 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-difluoroanilino]propyl-trimethylazanium is sourced from PubChem (CID 87676778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).