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

C33H25FN6O — CID 137111860

IUPAC3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40)
InChIKeyUXBOWKZMOPBYLN-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[2,3-b]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (PubChem CID 137111860) 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[2,3-b]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
PubChem CID137111860
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[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40)
InChIKeyUXBOWKZMOPBYLN-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[2,3-b]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (CID 137111860) is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]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[2,3-b]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2ccnc3[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[2,3-b]pyridin-4-yl]-5-fluorophenol?
The InChIKey is UXBOWKZMOPBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40).
What are the key properties of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]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[2,3-b]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137111860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).