(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol

C28H34F2N6O — CID 145182573

IUPAC(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
SMILESCC[C@H](O)c1nc(-c2cccc(C3CC(C)C(C(C)C)C(/C=C(\N)c4c(F)cccc4F)=C3N)n2)n[nH]1
InChIInChI=1S/C28H34F2N6O/c1-5-23(37)28-34-27(35-36-28)22-11-7-10-21(33-22)16-12-15(4)24(14(2)3)17(26(16)32)13-20(31)25-18(29)8-6-9-19(25)30/h6-11,13-16,23-24,37H,5,12,31-32H2,1-4H3,(H,34,35,36)/b20-13-/t15?,16?,23-,24?/m0/s1
InChIKeyIETIZRZUNDGGHV-MBMPXELISA-N
MW508.62 g/mol
LogP5.20
Rot. Bonds7

About (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol

(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol (PubChem CID 145182573) has the molecular formula C28H34F2N6O and a molecular weight of 508.62 g/mol. Its IUPAC name is (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
PubChem CID145182573
Molecular FormulaC28H34F2N6O
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
SMILESCC[C@H](O)c1nc(-c2cccc(C3CC(C)C(C(C)C)C(/C=C(\N)c4c(F)cccc4F)=C3N)n2)n[nH]1
InChIInChI=1S/C28H34F2N6O/c1-5-23(37)28-34-27(35-36-28)22-11-7-10-21(33-22)16-12-15(4)24(14(2)3)17(26(16)32)13-20(31)25-18(29)8-6-9-19(25)30/h6-11,13-16,23-24,37H,5,12,31-32H2,1-4H3,(H,34,35,36)/b20-13-/t15?,16?,23-,24?/m0/s1
InChIKeyIETIZRZUNDGGHV-MBMPXELISA-N
XLogP5.20
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol?
The IUPAC name of (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol (CID 145182573) is (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol is CC[C@H](O)c1nc(-c2cccc(C3CC(C)C(C(C)C)C(/C=C(\N)c4c(F)cccc4F)=C3N)n2)n[nH]1.
What is the InChIKey of (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol?
The InChIKey is IETIZRZUNDGGHV-MBMPXELISA-N. The full InChI is InChI=1S/C28H34F2N6O/c1-5-23(37)28-34-27(35-36-28)22-11-7-10-21(33-22)16-12-15(4)24(14(2)3)17(26(16)32)13-20(31)25-18(29)8-6-9-19(25)30/h6-11,13-16,23-24,37H,5,12,31-32H2,1-4H3,(H,34,35,36)/b20-13-/t15?,16?,23-,24?/m0/s1.
What are the key properties of (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol?
(1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol has a molecular weight of 508.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[6-[2-amino-3-[(Z)-2-amino-2-(2,6-difluorophenyl)ethenyl]-5-methyl-4-propan-2-ylcyclohex-2-en-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol is sourced from PubChem (CID 145182573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).