[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone

C18H16FIN4O2S — CID 67312240

IUPAC[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
SMILESN[C@H]1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C[C@@H]1O
InChIInChI=1S/C18H16FIN4O2S/c19-11-6-9(20)3-4-13(11)23-17-15(10-2-1-5-22-16(10)27-17)18(26)24-7-12(21)14(25)8-24/h1-6,12,14,23,25H,7-8,21H2/t12-,14-/m0/s1
InChIKeyIYIBBMCNKBYMQJ-JSGCOSHPSA-N
MW498.32 g/mol
LogP2.93
Rot. Bonds3

About [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone

[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone (PubChem CID 67312240) has the molecular formula C18H16FIN4O2S and a molecular weight of 498.32 g/mol. Its IUPAC name is [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
PubChem CID67312240
Molecular FormulaC18H16FIN4O2S
Molecular Weight498.32 g/mol
Exact Mass498.00
IUPAC Name[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
SMILESN[C@H]1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C[C@@H]1O
InChIInChI=1S/C18H16FIN4O2S/c19-11-6-9(20)3-4-13(11)23-17-15(10-2-1-5-22-16(10)27-17)18(26)24-7-12(21)14(25)8-24/h1-6,12,14,23,25H,7-8,21H2/t12-,14-/m0/s1
InChIKeyIYIBBMCNKBYMQJ-JSGCOSHPSA-N
XLogP2.93
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 67310289
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 24739365
2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
CID 66853447
tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
CID 68918287
tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 68917503
(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68920864
2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
CID 68918422
2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-3-hydroxyazetidine-1-carbaldehyde
CID 175942974
[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate
CID 174640499
tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
CID 25205274
(4-amino-1,2-oxazolidin-2-yl)-[2-[(2-fluoro-4-iodophenyl)methyl]thieno[2,3-b]pyridin-3-yl]methanone
CID 157178894
tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate
CID 25207541

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone (CID 67312240) is [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone is N[C@H]1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
The InChIKey is IYIBBMCNKBYMQJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H16FIN4O2S/c19-11-6-9(20)3-4-13(11)23-17-15(10-2-1-5-22-16(10)27-17)18(26)24-7-12(21)14(25)8-24/h1-6,12,14,23,25H,7-8,21H2/t12-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone?
[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone has a molecular weight of 498.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 67312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).