1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine

C26H25FN6O2S — CID 85472966

IUPAC1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25FN6O2S/c1-36(34,35)33-10-6-18(7-11-33)24-13-22-21(4-8-29-25(22)30-24)23-3-2-19-5-9-32(26(19)31-23)16-17-12-20(27)15-28-14-17/h2-5,8-9,12-15,18H,6-7,10-11,16H2,1H3,(H,29,30)
InChIKeyCXZRHVUGOPQGRM-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.30
Rot. Bonds5

About 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine

1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 85472966) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID85472966
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H25FN6O2S/c1-36(34,35)33-10-6-18(7-11-33)24-13-22-21(4-8-29-25(22)30-24)23-3-2-19-5-9-32(26(19)31-23)16-17-12-20(27)15-28-14-17/h2-5,8-9,12-15,18H,6-7,10-11,16H2,1H3,(H,29,30)
InChIKeyCXZRHVUGOPQGRM-UHFFFAOYSA-N
XLogP4.30
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine (CID 85472966) is 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine is CS(=O)(=O)N1CCC(c2cc3c(-c4ccc5ccn(Cc6cncc(F)c6)c5n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is CXZRHVUGOPQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-36(34,35)33-10-6-18(7-11-33)24-13-22-21(4-8-29-25(22)30-24)23-3-2-19-5-9-32(26(19)31-23)16-17-12-20(27)15-28-14-17/h2-5,8-9,12-15,18H,6-7,10-11,16H2,1H3,(H,29,30).
What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 504.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 85472966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).