[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C21H28N4O5S — CID 146372961

IUPAC[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C21H28N4O5S/c26-21(30-14-16-3-2-10-29-16)24-12-17(13-24)31(27,28)25-8-5-15(6-9-25)19-11-23-20-18(19)4-1-7-22-20/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,22,23)/t16-/m0/s1
InChIKeyYKMCXAAEQJECIK-INIZCTEOSA-N
MW448.55 g/mol
LogP2.07
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372961) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372961
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C21H28N4O5S/c26-21(30-14-16-3-2-10-29-16)24-12-17(13-24)31(27,28)25-8-5-15(6-9-25)19-11-23-20-18(19)4-1-7-22-20/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,22,23)/t16-/m0/s1
InChIKeyYKMCXAAEQJECIK-INIZCTEOSA-N
XLogP2.07
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
N-(2,6-dimethylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146373029
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146372848
[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-(3,3,5,5-tetramethylmorpholin-4-yl)methanone
CID 146373110
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372878
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 158241828
N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 126683938
1-(3-morpholin-4-ylsulfonylazetidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 75474099
N,N-diethyl-2,2-dimethyl-3-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]propan-1-amine
CID 146372836
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-amine
CID 121426655
3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propanoic acid
CID 136516251

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372961) is [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is O=C(OC[C@@H]1CCCO1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is YKMCXAAEQJECIK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O5S/c26-21(30-14-16-3-2-10-29-16)24-12-17(13-24)31(27,28)25-8-5-15(6-9-25)19-11-23-20-18(19)4-1-7-22-20/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,22,23)/t16-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).