3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C27H26FN7O — CID 90031650

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N1CCNCC1
InChIInChI=1S/C27H26FN7O/c1-36-25-11-20(13-32-27(25)34-7-5-29-6-8-34)19-10-23-24(15-31-26(23)30-12-19)21-14-33-35(17-21)16-18-3-2-4-22(28)9-18/h2-4,9-15,17,29H,5-8,16H2,1H3,(H,30,31)
InChIKeyGSBZDDUQGLSOPB-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.09
Rot. Bonds6

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90031650) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90031650
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N1CCNCC1
InChIInChI=1S/C27H26FN7O/c1-36-25-11-20(13-32-27(25)34-7-5-29-6-8-34)19-10-23-24(15-31-26(23)30-12-19)21-14-33-35(17-21)16-18-3-2-4-22(28)9-18/h2-4,9-15,17,29H,5-8,16H2,1H3,(H,30,31)
InChIKeyGSBZDDUQGLSOPB-UHFFFAOYSA-N
XLogP4.09
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 90031650) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N1CCNCC1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GSBZDDUQGLSOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-36-25-11-20(13-32-27(25)34-7-5-29-6-8-34)19-10-23-24(15-31-26(23)30-12-19)21-14-33-35(17-21)16-18-3-2-4-22(28)9-18/h2-4,9-15,17,29H,5-8,16H2,1H3,(H,30,31).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 483.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(5-methoxy-6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).