(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H21F3N4O2 — CID 67988126

IUPAC(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(C2CNc3ncc(F)cc32)c(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-7,9-10,13,16-17H,1-4,8H2,(H,25,26)(H,27,28)(H,29,30)/t9?,10?,13?,16-,17?/m0/s1
InChIKeyUXQYLPAEANPBFW-BIDYZKNJSA-N
MW418.42 g/mol
LogP3.75
Rot. Bonds4

About (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67988126) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67988126
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(C2CNc3ncc(F)cc32)c(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-7,9-10,13,16-17H,1-4,8H2,(H,25,26)(H,27,28)(H,29,30)/t9?,10?,13?,16-,17?/m0/s1
InChIKeyUXQYLPAEANPBFW-BIDYZKNJSA-N
XLogP3.75
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67988126) is (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(C2CNc3ncc(F)cc32)c(F)cc1F.
What is the InChIKey of (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UXQYLPAEANPBFW-BIDYZKNJSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-7,9-10,13,16-17H,1-4,8H2,(H,25,26)(H,27,28)(H,29,30)/t9?,10?,13?,16-,17?/m0/s1.
What are the key properties of (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 418.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).