3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

C31H21FN6O — CID 138604243

IUPAC3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cccc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C31H21FN6O/c32-23-8-4-7-20(11-23)25-9-10-34-30-26(25)14-28(36-30)29-27-13-22(16-35-31(27)38-37-29)21-12-24(17-33-15-21)39-18-19-5-2-1-3-6-19/h1-17H,18H2,(H,34,36)(H,35,37,38)
InChIKeyUTYZSSHSQFNSAD-UHFFFAOYSA-N
MW512.55 g/mol
LogP6.95
Rot. Bonds6

About 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138604243) has the molecular formula C31H21FN6O and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID138604243
Molecular FormulaC31H21FN6O
Molecular Weight512.55 g/mol
Exact Mass512.18
IUPAC Name3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cccc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C31H21FN6O/c32-23-8-4-7-20(11-23)25-9-10-34-30-26(25)14-28(36-30)29-27-13-22(16-35-31(27)38-37-29)21-12-24(17-33-15-21)39-18-19-5-2-1-3-6-19/h1-17H,18H2,(H,34,36)(H,35,37,38)
InChIKeyUTYZSSHSQFNSAD-UHFFFAOYSA-N
XLogP6.95
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (CID 138604243) is 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is Fc1cccc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is UTYZSSHSQFNSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN6O/c32-23-8-4-7-20(11-23)25-9-10-34-30-26(25)14-28(36-30)29-27-13-22(16-35-31(27)38-37-29)21-12-24(17-33-15-21)39-18-19-5-2-1-3-6-19/h1-17H,18H2,(H,34,36)(H,35,37,38).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 512.55 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).