1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

C31H23N7O2S — CID 137286964

IUPAC1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C31H23N7O2S/c1-17(39)26-9-10-27(41-26)23-15-33-16-25-28(23)36-30(35-25)29-22-12-19(7-8-24(22)37-38-29)20-11-21(14-32-13-20)34-31(40)18-5-3-2-4-6-18/h2-16,31,34,40H,1H3,(H,35,36)(H,37,38)
InChIKeyBUJCPHOKBVMGEO-UHFFFAOYSA-N
MW557.64 g/mol
LogP6.60
Rot. Bonds7

About 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 137286964) has the molecular formula C31H23N7O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
PubChem CID137286964
Molecular FormulaC31H23N7O2S
Molecular Weight557.64 g/mol
Exact Mass557.16
IUPAC Name1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C31H23N7O2S/c1-17(39)26-9-10-27(41-26)23-15-33-16-25-28(23)36-30(35-25)29-22-12-19(7-8-24(22)37-38-29)20-11-21(14-32-13-20)34-31(40)18-5-3-2-4-6-18/h2-16,31,34,40H,1H3,(H,35,36)(H,37,38)
InChIKeyBUJCPHOKBVMGEO-UHFFFAOYSA-N
XLogP6.60
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (CID 137286964) is 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The InChIKey is BUJCPHOKBVMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7O2S/c1-17(39)26-9-10-27(41-26)23-15-33-16-25-28(23)36-30(35-25)29-22-12-19(7-8-24(22)37-38-29)20-11-21(14-32-13-20)34-31(40)18-5-3-2-4-6-18/h2-16,31,34,40H,1H3,(H,35,36)(H,37,38).
What are the key properties of 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 557.64 g/mol, XLogP of 6.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137286964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).