6-fluoro-N-[(2-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 67200969

IUPAC6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ncccc1CNc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)n1
InChIInChI=1S/C28H29FN8O/c1-38-28-19(3-2-8-31-28)13-32-25-5-4-18(26(29)36-25)11-21-15-34-27-24(21)12-20(14-33-27)22-16-35-37(17-22)23-6-9-30-10-7-23/h2-5,8,12,14-17,23,30H,6-7,9-11,13H2,1H3,(H,32,36)(H,33,34)
InChIKeyPRDNSWVQYZCMLX-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.49
Rot. Bonds8

About 6-fluoro-N-[(2-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-[(2-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 67200969) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-fluoro-N-[(2-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-[(2-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 CID67200969
Molecular FormulaC28H29FN8O
Molecular Weight512.59 g/mol
Exact Mass512.24
IUPAC Name6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ncccc1CNc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)n1
InChIInChI=1S/C28H29FN8O/c1-38-28-19(3-2-8-31-28)13-32-25-5-4-18(26(29)36-25)11-21-15-34-27-24(21)12-20(14-33-27)22-16-35-37(17-22)23-6-9-30-10-7-23/h2-5,8,12,14-17,23,30H,6-7,9-11,13H2,1H3,(H,32,36)(H,33,34)
InChIKeyPRDNSWVQYZCMLX-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-[(2-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-[(2-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 67200969) is 6-fluoro-N-[(2-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-[(2-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-[(2-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 COc1ncccc1CNc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)n1.
What is the InChIKey of 6-fluoro-N-[(2-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 PRDNSWVQYZCMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-38-28-19(3-2-8-31-28)13-32-25-5-4-18(26(29)36-25)11-21-15-34-27-24(21)12-20(14-33-27)22-16-35-37(17-22)23-6-9-30-10-7-23/h2-5,8,12,14-17,23,30H,6-7,9-11,13H2,1H3,(H,32,36)(H,33,34).
What are the key properties of 6-fluoro-N-[(2-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-[(2-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-[(2-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 67200969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).