6-fluoro-N-[(5-fluoro-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

C28H28F2N8O — CID 67201829

IUPAC6-fluoro-N-[(5-fluoro-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
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cc1F
InChIInChI=1S/C28H28F2N8O/c1-39-28-24(29)8-17(12-35-28)11-32-25-3-2-18(26(30)37-25)9-20-14-34-27-23(20)10-19(13-33-27)21-15-36-38(16-21)22-4-6-31-7-5-22/h2-3,8,10,12-16,22,31H,4-7,9,11H2,1H3,(H,32,37)(H,33,34)
InChIKeyWPNKSFPEXXMWTB-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.63
Rot. Bonds8

About 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-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 67201829) has the molecular formula C28H28F2N8O and a molecular weight of 530.58 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-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 CID67201829
Molecular FormulaC28H28F2N8O
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name6-fluoro-N-[(5-fluoro-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
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cc1F
InChIInChI=1S/C28H28F2N8O/c1-39-28-24(29)8-17(12-35-28)11-32-25-3-2-18(26(30)37-25)9-20-14-34-27-23(20)10-19(13-33-27)21-15-36-38(16-21)22-4-6-31-7-5-22/h2-3,8,10,12-16,22,31H,4-7,9,11H2,1H3,(H,32,37)(H,33,34)
InChIKeyWPNKSFPEXXMWTB-UHFFFAOYSA-N
XLogP4.63
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.63
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-[(5-fluoro-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-[(5-fluoro-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 67201829) is 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-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-[(5-fluoro-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 COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)c(F)n2)cc1F.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-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 WPNKSFPEXXMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O/c1-39-28-24(29)8-17(12-35-28)11-32-25-3-2-18(26(30)37-25)9-20-14-34-27-23(20)10-19(13-33-27)21-15-36-38(16-21)22-4-6-31-7-5-22/h2-3,8,10,12-16,22,31H,4-7,9,11H2,1H3,(H,32,37)(H,33,34).
What are the key properties of 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-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 530.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(5-fluoro-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 67201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).