(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol

C25H22IN7O — CID 139569278

IUPAC(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1cccc(-c2[nH]c(CN(I)C3c4ccccc4C[C@@H]3O)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H22IN7O/c1-15-5-4-8-19(29-15)24-23(17-9-10-22-27-14-28-33(22)12-17)30-21(31-24)13-32(26)25-18-7-3-2-6-16(18)11-20(25)34/h2-10,12,14,20,25,34H,11,13H2,1H3,(H,30,31)/t20-,25?/m0/s1
InChIKeyDOMGFXVRULQFFX-JINQPTGOSA-N
MW563.40 g/mol
LogP4.30
Rot. Bonds5

About (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol

(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 139569278) has the molecular formula C25H22IN7O and a molecular weight of 563.40 g/mol. Its IUPAC name is (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID139569278
Molecular FormulaC25H22IN7O
Molecular Weight563.40 g/mol
Exact Mass563.09
IUPAC Name(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1cccc(-c2[nH]c(CN(I)C3c4ccccc4C[C@@H]3O)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H22IN7O/c1-15-5-4-8-19(29-15)24-23(17-9-10-22-27-14-28-33(22)12-17)30-21(31-24)13-32(26)25-18-7-3-2-6-16(18)11-20(25)34/h2-10,12,14,20,25,34H,11,13H2,1H3,(H,30,31)/t20-,25?/m0/s1
InChIKeyDOMGFXVRULQFFX-JINQPTGOSA-N
XLogP4.30
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol (CID 139569278) is (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol is Cc1cccc(-c2[nH]c(CN(I)C3c4ccccc4C[C@@H]3O)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is DOMGFXVRULQFFX-JINQPTGOSA-N. The full InChI is InChI=1S/C25H22IN7O/c1-15-5-4-8-19(29-15)24-23(17-9-10-22-27-14-28-33(22)12-17)30-21(31-24)13-32(26)25-18-7-3-2-6-16(18)11-20(25)34/h2-10,12,14,20,25,34H,11,13H2,1H3,(H,30,31)/t20-,25?/m0/s1.
What are the key properties of (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol?
(2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 563.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[iodo-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 139569278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).