1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one

C22H27N5O3S — CID 158576249

IUPAC1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccc(S(C)(=O)=O)cn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H27N5O3S/c1-4-20(28)27-12-14(2)9-15(13-27)26-21-17-7-8-23-22(17)25-11-18(21)19-6-5-16(10-24-19)31(3,29)30/h5-8,10-11,14-15H,4,9,12-13H2,1-3H3,(H2,23,25,26)/t14-,15+/m0/s1
InChIKeyHWABHZWIPNGXAB-LSDHHAIUSA-N
MW441.56 g/mol
LogP3.09
Rot. Bonds5

About 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one

1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 158576249) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID158576249
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccc(S(C)(=O)=O)cn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H27N5O3S/c1-4-20(28)27-12-14(2)9-15(13-27)26-21-17-7-8-23-22(17)25-11-18(21)19-6-5-16(10-24-19)31(3,29)30/h5-8,10-11,14-15H,4,9,12-13H2,1-3H3,(H2,23,25,26)/t14-,15+/m0/s1
InChIKeyHWABHZWIPNGXAB-LSDHHAIUSA-N
XLogP3.09
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253986
3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254057
3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253927
3-[3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254111
3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253940
3-[(3S,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155257011
3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253845
3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253853
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 58896960
1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
CID 161129989
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 155253883
3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254054

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one (CID 158576249) is 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one is CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccc(S(C)(=O)=O)cn3)cnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is HWABHZWIPNGXAB-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-20(28)27-12-14(2)9-15(13-27)26-21-17-7-8-23-22(17)25-11-18(21)19-6-5-16(10-24-19)31(3,29)30/h5-8,10-11,14-15H,4,9,12-13H2,1-3H3,(H2,23,25,26)/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 441.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 158576249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).