N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C20H26N4OS — CID 138548523

IUPACN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cnc3c(c2)CN(C)C3C(C)C)nc1
InChIInChI=1S/C20H26N4OS/c1-5-26-17-7-6-16(21-11-17)10-23-20(25)14-8-15-12-24(4)19(13(2)3)18(15)22-9-14/h6-9,11,13,19H,5,10,12H2,1-4H3,(H,23,25)
InChIKeyCMEXEJIZBSLJGB-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.66
Rot. Bonds6

About N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 138548523) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID138548523
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cnc3c(c2)CN(C)C3C(C)C)nc1
InChIInChI=1S/C20H26N4OS/c1-5-26-17-7-6-16(21-11-17)10-23-20(25)14-8-15-12-24(4)19(13(2)3)18(15)22-9-14/h6-9,11,13,19H,5,10,12H2,1-4H3,(H,23,25)
InChIKeyCMEXEJIZBSLJGB-UHFFFAOYSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 138548523) is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2cnc3c(c2)CN(C)C3C(C)C)nc1.
What is the InChIKey of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is CMEXEJIZBSLJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-5-26-17-7-6-16(21-11-17)10-23-20(25)14-8-15-12-24(4)19(13(2)3)18(15)22-9-14/h6-9,11,13,19H,5,10,12H2,1-4H3,(H,23,25).
What are the key properties of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 138548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).