(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid

C19H16FIN4O3S — CID 68920864

IUPAC(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C1)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C19H16FIN4O3S/c20-13-8-10(21)3-4-14(13)24-18-15(12-2-1-6-22-17(12)29-18)16(26)23-11-5-7-25(9-11)19(27)28/h1-4,6,8,11,24H,5,7,9H2,(H,23,26)(H,27,28)/t11-/m1/s1
InChIKeyRNQUWEFNXNCPPH-LLVKDONJSA-N
MW526.33 g/mol
LogP4.27
Rot. Bonds4

About (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 68920864) has the molecular formula C19H16FIN4O3S and a molecular weight of 526.33 g/mol. Its IUPAC name is (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID68920864
Molecular FormulaC19H16FIN4O3S
Molecular Weight526.33 g/mol
Exact Mass526.00
IUPAC Name(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C1)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C19H16FIN4O3S/c20-13-8-10(21)3-4-14(13)24-18-15(12-2-1-6-22-17(12)29-18)16(26)23-11-5-7-25(9-11)19(27)28/h1-4,6,8,11,24H,5,7,9H2,(H,23,26)(H,27,28)/t11-/m1/s1
InChIKeyRNQUWEFNXNCPPH-LLVKDONJSA-N
XLogP4.27
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 68917503
2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
CID 66853447
[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
CID 67312240
3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 174217224
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 67310289
[(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 N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
CID 68918287
tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate
CID 25207541
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
3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid
CID 174217207
2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
CID 91179079

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 68920864) is (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C1)c1c(Nc2ccc(I)cc2F)sc2ncccc12.
What is the InChIKey of (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is RNQUWEFNXNCPPH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16FIN4O3S/c20-13-8-10(21)3-4-14(13)24-18-15(12-2-1-6-22-17(12)29-18)16(26)23-11-5-7-25(9-11)19(27)28/h1-4,6,8,11,24H,5,7,9H2,(H,23,26)(H,27,28)/t11-/m1/s1.
What are the key properties of (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 526.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68920864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).