cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C18H18ClFN6O2 — CID 122518588

IUPACcis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O2/c19-9-5-10-11(7-23-14(10)22-6-9)15-24-8-12(20)16(26-15)25-13-3-1-2-4-18(13,21)17(27)28/h5-8,13H,1-4,21H2,(H,22,23)(H,27,28)(H,24,25,26)/t13-,18-/m1/s1
InChIKeyPFGATTJSMYKEOJ-FZKQIMNGSA-N
MW404.83 g/mol
LogP2.95
Rot. Bonds4

About cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122518588) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122518588
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Namecis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O2/c19-9-5-10-11(7-23-14(10)22-6-9)15-24-8-12(20)16(26-15)25-13-3-1-2-4-18(13,21)17(27)28/h5-8,13H,1-4,21H2,(H,22,23)(H,27,28)(H,24,25,26)/t13-,18-/m1/s1
InChIKeyPFGATTJSMYKEOJ-FZKQIMNGSA-N
XLogP2.95
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 122518588) is cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is N[C@]1(C(=O)O)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PFGATTJSMYKEOJ-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c19-9-5-10-11(7-23-14(10)22-6-9)15-24-8-12(20)16(26-15)25-13-3-1-2-4-18(13,21)17(27)28/h5-8,13H,1-4,21H2,(H,22,23)(H,27,28)(H,24,25,26)/t13-,18-/m1/s1.
What are the key properties of cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 404.83 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122518588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).