(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H25F2N5O2 — CID 157155266

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1
InChIInChI=1S/C24H25F2N5O2/c1-24(6-7-24)20-18(26)16(9-14-11-2-4-12(5-3-11)17(14)23(32)33)28-22(29-20)19-15-8-13(25)10-27-21(15)31-30-19/h8,10-12,14,17H,2-7,9H2,1H3,(H,32,33)(H,27,30,31)/t11?,12?,14-,17-/m0/s1
InChIKeyALSQRFMPEOOFJR-NXDIHJKXSA-N
MW453.49 g/mol
LogP4.42
Rot. Bonds5

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 157155266) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID157155266
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1
InChIInChI=1S/C24H25F2N5O2/c1-24(6-7-24)20-18(26)16(9-14-11-2-4-12(5-3-11)17(14)23(32)33)28-22(29-20)19-15-8-13(25)10-27-21(15)31-30-19/h8,10-12,14,17H,2-7,9H2,1H3,(H,32,33)(H,27,30,31)/t11?,12?,14-,17-/m0/s1
InChIKeyALSQRFMPEOOFJR-NXDIHJKXSA-N
XLogP4.42
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155535392
US10030027, Example 22A
CID 129242619
US10030027, Example 23B
CID 129242684
US10030027, Example 21B
CID 129242977
US10030027, Example 148A
CID 129242994
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155565416
(1R,2S,4R,5S,6S,7S)-7-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 130298863
Onradivir
CID 138746841
3-[1-Ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
CID 11596559
2-[4-[4-[7-Amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
CID 25123785
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384345

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 157155266) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ALSQRFMPEOOFJR-NXDIHJKXSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-24(6-7-24)20-18(26)16(9-14-11-2-4-12(5-3-11)17(14)23(32)33)28-22(29-20)19-15-8-13(25)10-27-21(15)31-30-19/h8,10-12,14,17H,2-7,9H2,1H3,(H,32,33)(H,27,30,31)/t11?,12?,14-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 453.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 157155266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).