6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

C28H29FN8O — CID 67200109

IUPAC6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cn1
InChIInChI=1S/C28H29FN8O/c1-38-26-5-2-18(13-32-26)12-31-25-4-3-19(27(29)36-25)10-21-15-34-28-24(21)11-20(14-33-28)22-16-35-37(17-22)23-6-8-30-9-7-23/h2-5,11,13-17,23,30H,6-10,12H2,1H3,(H,31,36)(H,33,34)
InChIKeyIUTRZPPUVVCFOF-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.49
Rot. Bonds8

About 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 67200109) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
PubChem CID67200109
Molecular FormulaC28H29FN8O
Molecular Weight512.59 g/mol
Exact Mass512.24
IUPAC Name6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cn1
InChIInChI=1S/C28H29FN8O/c1-38-26-5-2-18(13-32-26)12-31-25-4-3-19(27(29)36-25)10-21-15-34-28-24(21)11-20(14-33-28)22-16-35-37(17-22)23-6-8-30-9-7-23/h2-5,11,13-17,23,30H,6-10,12H2,1H3,(H,31,36)(H,33,34)
InChIKeyIUTRZPPUVVCFOF-UHFFFAOYSA-N
XLogP4.49
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 67200109) is 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cn1.
What is the InChIKey of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The InChIKey is IUTRZPPUVVCFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-38-26-5-2-18(13-32-26)12-31-25-4-3-19(27(29)36-25)10-21-15-34-28-24(21)11-20(14-33-28)22-16-35-37(17-22)23-6-8-30-9-7-23/h2-5,11,13-17,23,30H,6-10,12H2,1H3,(H,31,36)(H,33,34).
What are the key properties of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 512.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 67200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).