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

C23H21F4N5O2 — CID 158872791

IUPAC(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F
InChIInChI=1S/C23H21F4N5O2/c24-11-5-13-18(31-32-20(13)28-8-11)21-29-15(17(25)19(30-21)14-7-23(14,26)27)6-12-9-1-3-10(4-2-9)16(12)22(33)34/h5,8-10,12,14,16H,1-4,6-7H2,(H,33,34)(H,28,31,32)/t9?,10?,12-,14?,16-/m0/s1
InChIKeyYLCHCVYHQSUOIZ-RHNGVQHNSA-N
MW475.45 g/mol
LogP4.50
Rot. Bonds5

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

(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158872791) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID158872791
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F
InChIInChI=1S/C23H21F4N5O2/c24-11-5-13-18(31-32-20(13)28-8-11)21-29-15(17(25)19(30-21)14-7-23(14,26)27)6-12-9-1-3-10(4-2-9)16(12)22(33)34/h5,8-10,12,14,16H,1-4,6-7H2,(H,33,34)(H,28,31,32)/t9?,10?,12-,14?,16-/m0/s1
InChIKeyYLCHCVYHQSUOIZ-RHNGVQHNSA-N
XLogP4.50
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]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

(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 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
(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384609
(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-carboxylic acid
CID 57384610
methyl (2S,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384612
methyl (2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384866

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158872791) is (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F.
What is the InChIKey of (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YLCHCVYHQSUOIZ-RHNGVQHNSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c24-11-5-13-18(31-32-20(13)28-8-11)21-29-15(17(25)19(30-21)14-7-23(14,26)27)6-12-9-1-3-10(4-2-9)16(12)22(33)34/h5,8-10,12,14,16H,1-4,6-7H2,(H,33,34)(H,28,31,32)/t9?,10?,12-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 475.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158872791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).