7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C23H20ClN5O4 — CID 142463185

IUPAC7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12
InChIInChI=1S/C23H20ClN5O4/c24-12-5-13-14(7-26-19(13)25-6-12)20-27-8-15-16(22(30)31)9-29(21(15)28-20)18-11-3-1-10(2-4-11)17(18)23(32)33/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)(H,32,33)/t10?,11?,17-,18-/m0/s1
InChIKeyBLOBJSYRQKIDRG-CERTXYRMSA-N
MW465.90 g/mol
LogP4.39
Rot. Bonds4

About 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 142463185) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID142463185
Molecular FormulaC23H20ClN5O4
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12
InChIInChI=1S/C23H20ClN5O4/c24-12-5-13-14(7-26-19(13)25-6-12)20-27-8-15-16(22(30)31)9-29(21(15)28-20)18-11-3-1-10(2-4-11)17(18)23(32)33/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)(H,32,33)/t10?,11?,17-,18-/m0/s1
InChIKeyBLOBJSYRQKIDRG-CERTXYRMSA-N
XLogP4.39
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 142463185) is 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(O)c1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12.
What is the InChIKey of 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is BLOBJSYRQKIDRG-CERTXYRMSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c24-12-5-13-14(7-26-19(13)25-6-12)20-27-8-15-16(22(30)31)9-29(21(15)28-20)18-11-3-1-10(2-4-11)17(18)23(32)33/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)(H,32,33)/t10?,11?,17-,18-/m0/s1.
What are the key properties of 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 465.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142463185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).