3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C20H19ClFN5O2 — CID 123808520

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29)
InChIKeyOVXTZSXUBBAWST-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.11
Rot. Bonds4

About 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 123808520) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID123808520
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
InChIInChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29)
InChIKeyOVXTZSXUBBAWST-UHFFFAOYSA-N
XLogP4.11
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pimodivir
CID 67286591
(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155562598
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56603116
2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959088
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90161819
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303771
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 123808520) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F.
What is the InChIKey of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OVXTZSXUBBAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-15-8-25-19-18(27-15)11(6-24-19)13-5-14(12(22)7-23-13)26-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17H,1-4H2,(H,23,26)(H,24,25)(H,28,29).
What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 415.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 123808520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).