(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H20FN7O2 — CID 155544800

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2nccnc12
InChIInChI=1S/C22H20FN7O2/c23-12-7-13-14(9-27-18(13)26-8-12)19-29-20-17(24-5-6-25-20)21(30-19)28-16-11-3-1-10(2-4-11)15(16)22(31)32/h5-11,15-16H,1-4H2,(H,26,27)(H,31,32)(H,25,28,29,30)/t10?,11?,15-,16-/m0/s1
InChIKeyKVSNFSZCOUHXQY-VVUBSENTSA-N
MW433.45 g/mol
LogP3.40
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155544800) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155544800
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2nccnc12
InChIInChI=1S/C22H20FN7O2/c23-12-7-13-14(9-27-18(13)26-8-12)19-29-20-17(24-5-6-25-20)21(30-19)28-16-11-3-1-10(2-4-11)15(16)22(31)32/h5-11,15-16H,1-4H2,(H,26,27)(H,31,32)(H,25,28,29,30)/t10?,11?,15-,16-/m0/s1
InChIKeyKVSNFSZCOUHXQY-VVUBSENTSA-N
XLogP3.40
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]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,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155544800) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2nccnc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KVSNFSZCOUHXQY-VVUBSENTSA-N. The full InChI is InChI=1S/C22H20FN7O2/c23-12-7-13-14(9-27-18(13)26-8-12)19-29-20-17(24-5-6-25-20)21(30-19)28-16-11-3-1-10(2-4-11)15(16)22(31)32/h5-11,15-16H,1-4H2,(H,26,27)(H,31,32)(H,25,28,29,30)/t10?,11?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 433.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155544800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).