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

C25H24FN5O2 — CID 155545801

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12
InChIInChI=1S/C25H24FN5O2/c1-12-3-2-4-18-19(12)24(30-21-14-7-5-13(6-8-14)20(21)25(32)33)31-23(29-18)17-11-28-22-16(17)9-15(26)10-27-22/h2-4,9-11,13-14,20-21H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t13?,14?,20-,21-/m0/s1
InChIKeyFQDICWBLLPWQMP-JULDFFDYSA-N
MW445.50 g/mol
LogP4.92
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155545801) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155545801
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12
InChIInChI=1S/C25H24FN5O2/c1-12-3-2-4-18-19(12)24(30-21-14-7-5-13(6-8-14)20(21)25(32)33)31-23(29-18)17-11-28-22-16(17)9-15(26)10-27-22/h2-4,9-11,13-14,20-21H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t13?,14?,20-,21-/m0/s1
InChIKeyFQDICWBLLPWQMP-JULDFFDYSA-N
XLogP4.92
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-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)-5-methylquinazolin-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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155545801) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-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)-5-methylquinazolin-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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FQDICWBLLPWQMP-JULDFFDYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-12-3-2-4-18-19(12)24(30-21-14-7-5-13(6-8-14)20(21)25(32)33)31-23(29-18)17-11-28-22-16(17)9-15(26)10-27-22/h2-4,9-11,13-14,20-21H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t13?,14?,20-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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)-5-methylquinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155545801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).