6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine

C28H39N7O2S — CID 146531533

IUPAC6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H39N7O2S/c1-17(2)25-26(22-15-35-28(29-16-30-35)21(6)20(22)5)31-23-9-10-24(32-27(23)25)34-14-18(3)33(13-19(34)4)11-8-12-38(7,36)37/h9-10,15-19,31H,8,11-14H2,1-7H3/t18-,19+/m1/s1
InChIKeyVBCCGMZLTJNHAB-MOPGFXCFSA-N
MW537.73 g/mol
LogP4.35
Rot. Bonds7

About 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine

6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 146531533) has the molecular formula C28H39N7O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID146531533
Molecular FormulaC28H39N7O2S
Molecular Weight537.73 g/mol
Exact Mass537.29
IUPAC Name6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H39N7O2S/c1-17(2)25-26(22-15-35-28(29-16-30-35)21(6)20(22)5)31-23-9-10-24(32-27(23)25)34-14-18(3)33(13-19(34)4)11-8-12-38(7,36)37/h9-10,15-19,31H,8,11-14H2,1-7H3/t18-,19+/m1/s1
InChIKeyVBCCGMZLTJNHAB-MOPGFXCFSA-N
XLogP4.35
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine (CID 146531533) is 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is VBCCGMZLTJNHAB-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H39N7O2S/c1-17(2)25-26(22-15-35-28(29-16-30-35)21(6)20(22)5)31-23-9-10-24(32-27(23)25)34-14-18(3)33(13-19(34)4)11-8-12-38(7,36)37/h9-10,15-19,31H,8,11-14H2,1-7H3/t18-,19+/m1/s1.
What are the key properties of 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 537.73 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 146531533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).