[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol

C29H38N6O — CID 138686919

IUPAC[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCC[C@H]5CO)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O/c1-17(2)26-27(23-14-35-29(30-16-31-35)19(4)18(23)3)33-25-12-11-24(32-28(25)26)20-7-9-21(10-8-20)34-13-5-6-22(34)15-36/h11-12,14,16-17,20-22,33,36H,5-10,13,15H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyJAQSIZGGMMEOBU-HRTMPFAESA-N
MW486.66 g/mol
LogP5.50
Rot. Bonds5

About [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol (PubChem CID 138686919) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
PubChem CID138686919
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCC[C@H]5CO)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O/c1-17(2)26-27(23-14-35-29(30-16-31-35)19(4)18(23)3)33-25-12-11-24(32-28(25)26)20-7-9-21(10-8-20)34-13-5-6-22(34)15-36/h11-12,14,16-17,20-22,33,36H,5-10,13,15H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyJAQSIZGGMMEOBU-HRTMPFAESA-N
XLogP5.50
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol (CID 138686919) is [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol is Cc1c(-c2[nH]c3ccc(C4CCC(N5CCC[C@H]5CO)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol?
The InChIKey is JAQSIZGGMMEOBU-HRTMPFAESA-N. The full InChI is InChI=1S/C29H38N6O/c1-17(2)26-27(23-14-35-29(30-16-31-35)19(4)18(23)3)33-25-12-11-24(32-28(25)26)20-7-9-21(10-8-20)34-13-5-6-22(34)15-36/h11-12,14,16-17,20-22,33,36H,5-10,13,15H2,1-4H3/t20?,21?,22-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol has a molecular weight of 486.66 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 138686919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).