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

C26H27F2N7O3 — CID 138746392

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1
InChIInChI=1S/C26H27F2N7O3/c1-38-7-6-35-12-15(9-31-35)22-20(28)25(32-21-14-4-2-13(3-5-14)19(21)26(36)37)34-24(33-22)18-11-30-23-17(18)8-16(27)10-29-23/h8-14,19,21H,2-7H2,1H3,(H,29,30)(H,36,37)(H,32,33,34)/t13?,14?,19-,21-/m0/s1
InChIKeyRJMDXVIGOAQBCF-VQSRRVNLSA-N
MW523.54 g/mol
LogP4.11
Rot. Bonds8

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746392) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746392
Molecular FormulaC26H27F2N7O3
Molecular Weight523.54 g/mol
Exact Mass523.21
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1
InChIInChI=1S/C26H27F2N7O3/c1-38-7-6-35-12-15(9-31-35)22-20(28)25(32-21-14-4-2-13(3-5-14)19(21)26(36)37)34-24(33-22)18-11-30-23-17(18)8-16(27)10-29-23/h8-14,19,21H,2-7H2,1H3,(H,29,30)(H,36,37)(H,32,33,34)/t13?,14?,19-,21-/m0/s1
InChIKeyRJMDXVIGOAQBCF-VQSRRVNLSA-N
XLogP4.11
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746392) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is COCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RJMDXVIGOAQBCF-VQSRRVNLSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-38-7-6-35-12-15(9-31-35)22-20(28)25(32-21-14-4-2-13(3-5-14)19(21)26(36)37)34-24(33-22)18-11-30-23-17(18)8-16(27)10-29-23/h8-14,19,21H,2-7H2,1H3,(H,29,30)(H,36,37)(H,32,33,34)/t13?,14?,19-,21-/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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 523.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).