N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine

C23H21F4N7 — CID 162444408

IUPACN-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine
SMILESC=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)nn1
InChIInChI=1S/C23H21F4N7/c1-13-7-15(10-29-22(13)33-5-3-23(26,27)4-6-33)34-12-21(31-32-34)14(2)30-20-11-28-19-9-18(25)17(24)8-16(19)20/h7-12,28,30H,2-6H2,1H3
InChIKeyVHAAJZMRHVKNLP-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.05
Rot. Bonds5

About N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine

N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine (PubChem CID 162444408) has the molecular formula C23H21F4N7 and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine.

Molecular Properties

Compound NameN-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine
PubChem CID162444408
Molecular FormulaC23H21F4N7
Molecular Weight471.46 g/mol
Exact Mass471.18
IUPAC NameN-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine
SMILESC=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)nn1
InChIInChI=1S/C23H21F4N7/c1-13-7-15(10-29-22(13)33-5-3-23(26,27)4-6-33)34-12-21(31-32-34)14(2)30-20-11-28-19-9-18(25)17(24)8-16(19)20/h7-12,28,30H,2-6H2,1H3
InChIKeyVHAAJZMRHVKNLP-UHFFFAOYSA-N
XLogP5.05
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine?
The IUPAC name of N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine (CID 162444408) is N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine.
What is the SMILES notation for N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine?
The canonical SMILES for N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine is C=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)nn1.
What is the InChIKey of N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine?
The InChIKey is VHAAJZMRHVKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7/c1-13-7-15(10-29-22(13)33-5-3-23(26,27)4-6-33)34-12-21(31-32-34)14(2)30-20-11-28-19-9-18(25)17(24)8-16(19)20/h7-12,28,30H,2-6H2,1H3.
What are the key properties of N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine?
N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine has a molecular weight of 471.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine is sourced from PubChem (CID 162444408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).