trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

C20H17ClFN5O2 — CID 142462936

IUPACtrans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C20H17ClFN5O2/c21-10-5-12-13(7-24-17(12)23-6-10)18-25-8-14-15(22)9-27(19(14)26-18)16-4-2-1-3-11(16)20(28)29/h5-9,11,16H,1-4H2,(H,23,24)(H,28,29)/t11-,16-/m1/s1
InChIKeyWKIGIFXHRMBWTK-BDJLRTHQSA-N
MW413.84 g/mol
LogP4.58
Rot. Bonds3

About trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 142462936) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID142462936
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Nametrans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C20H17ClFN5O2/c21-10-5-12-13(7-24-17(12)23-6-10)18-25-8-14-15(22)9-27(19(14)26-18)16-4-2-1-3-11(16)20(28)29/h5-9,11,16H,1-4H2,(H,23,24)(H,28,29)/t11-,16-/m1/s1
InChIKeyWKIGIFXHRMBWTK-BDJLRTHQSA-N
XLogP4.58
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (CID 142462936) is trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.
What is the InChIKey of trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WKIGIFXHRMBWTK-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c21-10-5-12-13(7-24-17(12)23-6-10)18-25-8-14-15(22)9-27(19(14)26-18)16-4-2-1-3-11(16)20(28)29/h5-9,11,16H,1-4H2,(H,23,24)(H,28,29)/t11-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 413.84 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142462936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).