2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C28H37N5O3S — CID 156561752

IUPAC2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3COC3)CC2)c2cccnc12
InChIInChI=1S/C28H37N5O3S/c1-16-12-24(37-4)22(27(34)31-16)13-30-28(35)25-18(3)33(23-6-5-11-29-26(23)25)17(2)19-7-9-20(10-8-19)32-21-14-36-15-21/h5-6,11-12,17,19-21,32H,7-10,13-15H2,1-4H3,(H,30,35)(H,31,34)/t17-,19?,20?/m1/s1
InChIKeyBEAWJYNHBTXWNH-QHGAOEGBSA-N
MW523.70 g/mol
LogP4.10
Rot. Bonds8

About 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 156561752) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID156561752
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3COC3)CC2)c2cccnc12
InChIInChI=1S/C28H37N5O3S/c1-16-12-24(37-4)22(27(34)31-16)13-30-28(35)25-18(3)33(23-6-5-11-29-26(23)25)17(2)19-7-9-20(10-8-19)32-21-14-36-15-21/h5-6,11-12,17,19-21,32H,7-10,13-15H2,1-4H3,(H,30,35)(H,31,34)/t17-,19?,20?/m1/s1
InChIKeyBEAWJYNHBTXWNH-QHGAOEGBSA-N
XLogP4.10
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 156561752) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3COC3)CC2)c2cccnc12.
What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is BEAWJYNHBTXWNH-QHGAOEGBSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-16-12-24(37-4)22(27(34)31-16)13-30-28(35)25-18(3)33(23-6-5-11-29-26(23)25)17(2)19-7-9-20(10-8-19)32-21-14-36-15-21/h5-6,11-12,17,19-21,32H,7-10,13-15H2,1-4H3,(H,30,35)(H,31,34)/t17-,19?,20?/m1/s1.
What are the key properties of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-ylamino)cyclohexyl]ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 156561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).