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

C24H22F2N6O2 — CID 158531493

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccn[nH]2)c1F
InChIInChI=1S/C24H22F2N6O2/c25-13-7-15-16(10-28-22(15)27-9-13)23-30-18(20(26)21(31-23)17-5-6-29-32-17)8-14-11-1-3-12(4-2-11)19(14)24(33)34/h5-7,9-12,14,19H,1-4,8H2,(H,27,28)(H,29,32)(H,33,34)/t11?,12?,14-,19-/m0/s1
InChIKeyXHVIDIKSKOUSSZ-CQAWPSPFSA-N
MW464.48 g/mol
LogP4.37
Rot. Bonds5

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

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158531493) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID158531493
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccn[nH]2)c1F
InChIInChI=1S/C24H22F2N6O2/c25-13-7-15-16(10-28-22(15)27-9-13)23-30-18(20(26)21(31-23)17-5-6-29-32-17)8-14-11-1-3-12(4-2-11)19(14)24(33)34/h5-7,9-12,14,19H,1-4,8H2,(H,27,28)(H,29,32)(H,33,34)/t11?,12?,14-,19-/m0/s1
InChIKeyXHVIDIKSKOUSSZ-CQAWPSPFSA-N
XLogP4.37
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-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

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-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
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462986
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050
US10030027, Example 22A
CID 129242619
US10030027, Example 114A
CID 129242650
US10030027, Example 23B
CID 129242684
US10030027, Example 17AB
CID 129242745
US10030027, Example 21B
CID 129242977
US10030027, Example 148A
CID 129242994
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155514359

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158531493) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)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-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccn[nH]2)c1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XHVIDIKSKOUSSZ-CQAWPSPFSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-13-7-15-16(10-28-22(15)27-9-13)23-30-18(20(26)21(31-23)17-5-6-29-32-17)8-14-11-1-3-12(4-2-11)19(14)24(33)34/h5-7,9-12,14,19H,1-4,8H2,(H,27,28)(H,29,32)(H,33,34)/t11?,12?,14-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 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-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158531493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).