3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol

C33H25FN6O — CID 137312932

IUPAC3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)32-28-15-31(38-29(28)8-9-37-32)33-27-13-22(6-7-30(27)39-40-33)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,38,41H,16-17H2,(H,39,40)
InChIKeyQAVCMFYPRGKYIJ-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.97
Rot. Bonds7

About 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137312932) has the molecular formula C33H25FN6O and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
PubChem CID137312932
Molecular FormulaC33H25FN6O
Molecular Weight540.60 g/mol
Exact Mass540.21
IUPAC Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)32-28-15-31(38-29(28)8-9-37-32)33-27-13-22(6-7-30(27)39-40-33)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,38,41H,16-17H2,(H,39,40)
InChIKeyQAVCMFYPRGKYIJ-UHFFFAOYSA-N
XLogP6.97
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (CID 137312932) is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is QAVCMFYPRGKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)32-28-15-31(38-29(28)8-9-37-32)33-27-13-22(6-7-30(27)39-40-33)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,38,41H,16-17H2,(H,39,40).
What are the key properties of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 540.60 g/mol, XLogP of 6.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137312932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).