6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine

C25H31FN6O3S — CID 138686751

IUPAC6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3cc(F)c(C4CCN(CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H31FN6O3S/c1-15(2)21-23(17-11-20(35-3)25-27-14-28-32(25)13-17)29-19-12-18(26)22(30-24(19)21)16-5-7-31(8-6-16)9-10-36(4,33)34/h11-16,29H,5-10H2,1-4H3
InChIKeyRTXIAISTJSYJLA-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.77
Rot. Bonds7

About 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine

6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686751) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686751
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3cc(F)c(C4CCN(CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H31FN6O3S/c1-15(2)21-23(17-11-20(35-3)25-27-14-28-32(25)13-17)29-19-12-18(26)22(30-24(19)21)16-5-7-31(8-6-16)9-10-36(4,33)34/h11-16,29H,5-10H2,1-4H3
InChIKeyRTXIAISTJSYJLA-UHFFFAOYSA-N
XLogP3.77
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine (CID 138686751) is 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2[nH]c3cc(F)c(C4CCN(CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is RTXIAISTJSYJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-15(2)21-23(17-11-20(35-3)25-27-14-28-32(25)13-17)29-19-12-18(26)22(30-24(19)21)16-5-7-31(8-6-16)9-10-36(4,33)34/h11-16,29H,5-10H2,1-4H3.
What are the key properties of 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 514.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138686751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).