(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H24ClF2N7O2 — CID 135136678

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc2c1ccn2C(CF)CF
InChIInChI=1S/C24H24ClF2N7O2/c25-16-10-29-22-19(30-16)15(9-28-22)21-32-20(14-5-6-34(23(14)33-21)13(7-26)8-27)31-18-12-3-1-11(2-4-12)17(18)24(35)36/h5-6,9-13,17-18H,1-4,7-8H2,(H,28,29)(H,35,36)(H,31,32,33)/t11?,12?,17-,18-/m0/s1
InChIKeyMUKRDAHLJHVLOR-DFYNNNJYSA-N
MW515.95 g/mol
LogP4.80
Rot. Bonds7

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136678) has the molecular formula C24H24ClF2N7O2 and a molecular weight of 515.95 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136678
Molecular FormulaC24H24ClF2N7O2
Molecular Weight515.95 g/mol
Exact Mass515.16
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc2c1ccn2C(CF)CF
InChIInChI=1S/C24H24ClF2N7O2/c25-16-10-29-22-19(30-16)15(9-28-22)21-32-20(14-5-6-34(23(14)33-21)13(7-26)8-27)31-18-12-3-1-11(2-4-12)17(18)24(35)36/h5-6,9-13,17-18H,1-4,7-8H2,(H,28,29)(H,35,36)(H,31,32,33)/t11?,12?,17-,18-/m0/s1
InChIKeyMUKRDAHLJHVLOR-DFYNNNJYSA-N
XLogP4.80
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]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-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136678) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc2c1ccn2C(CF)CF.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MUKRDAHLJHVLOR-DFYNNNJYSA-N. The full InChI is InChI=1S/C24H24ClF2N7O2/c25-16-10-29-22-19(30-16)15(9-28-22)21-32-20(14-5-6-34(23(14)33-21)13(7-26)8-27)31-18-12-3-1-11(2-4-12)17(18)24(35)36/h5-6,9-13,17-18H,1-4,7-8H2,(H,28,29)(H,35,36)(H,31,32,33)/t11?,12?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 515.95 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-7-(1,3-difluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).