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

C25H32FN7O3S — CID 155226091

IUPAC6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3cnc(N4CCN(CCS(C)(=O)=O)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H32FN7O3S/c1-15(2)20-21-18(30-23(20)17-10-19(36-4)24-28-14-29-33(24)13-17)11-27-25(22(21)26)32-7-6-31(12-16(32)3)8-9-37(5,34)35/h10-11,13-16,30H,6-9,12H2,1-5H3/t16-/m1/s1
InChIKeySYLYCHXUTJLDER-MRXNPFEDSA-N
MW529.64 g/mol
LogP3.10
Rot. Bonds7

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

6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 155226091) has the molecular formula C25H32FN7O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID155226091
Molecular FormulaC25H32FN7O3S
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3cnc(N4CCN(CCS(C)(=O)=O)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H32FN7O3S/c1-15(2)20-21-18(30-23(20)17-10-19(36-4)24-28-14-29-33(24)13-17)11-27-25(22(21)26)32-7-6-31(12-16(32)3)8-9-37(5,34)35/h10-11,13-16,30H,6-9,12H2,1-5H3/t16-/m1/s1
InChIKeySYLYCHXUTJLDER-MRXNPFEDSA-N
XLogP3.10
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine (CID 155226091) is 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2[nH]c3cnc(N4CCN(CCS(C)(=O)=O)C[C@H]4C)c(F)c3c2C(C)C)cn2ncnc12.
What is the InChIKey of 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is SYLYCHXUTJLDER-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32FN7O3S/c1-15(2)20-21-18(30-23(20)17-10-19(36-4)24-28-14-29-33(24)13-17)11-27-25(22(21)26)32-7-6-31(12-16(32)3)8-9-37(5,34)35/h10-11,13-16,30H,6-9,12H2,1-5H3/t16-/m1/s1.
What are the key properties of 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine?
6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 529.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-5-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 155226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).