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

C29H21N7OS — CID 137286962

IUPACphenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C29H21N7OS/c37-29(17-4-2-1-3-5-17)32-21-10-20(12-30-13-21)18-6-7-24-22(11-18)27(36-35-24)28-33-25-15-31-14-23(26(25)34-28)19-8-9-38-16-19/h1-16,29,32,37H,(H,33,34)(H,35,36)
InChIKeyPXQLVUQVCHTZQX-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.39
Rot. Bonds6

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

phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137286962) has the molecular formula C29H21N7OS and a molecular weight of 515.60 g/mol. Its IUPAC name is phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namephenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137286962
Molecular FormulaC29H21N7OS
Molecular Weight515.60 g/mol
Exact Mass515.15
IUPAC Namephenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C29H21N7OS/c37-29(17-4-2-1-3-5-17)32-21-10-20(12-30-13-21)18-6-7-24-22(11-18)27(36-35-24)28-33-25-15-31-14-23(26(25)34-28)19-8-9-38-16-19/h1-16,29,32,37H,(H,33,34)(H,35,36)
InChIKeyPXQLVUQVCHTZQX-UHFFFAOYSA-N
XLogP6.39
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137286962) is phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is PXQLVUQVCHTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7OS/c37-29(17-4-2-1-3-5-17)32-21-10-20(12-30-13-21)18-6-7-24-22(11-18)27(36-35-24)28-33-25-15-31-14-23(26(25)34-28)19-8-9-38-16-19/h1-16,29,32,37H,(H,33,34)(H,35,36).
What are the key properties of phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 515.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137286962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).