(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine

C14H16ClIN4O — CID 168948415

IUPAC(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(Cl)nc2c(I)nn(C3CC3)c12
InChIInChI=1S/C14H16ClIN4O/c1-8-7-21-5-4-19(8)10-6-11(15)17-12-13(10)20(9-2-3-9)18-14(12)16/h6,8-9H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyMTRFXVAARUZLFP-MRVPVSSYSA-N
MW418.67 g/mol
LogP3.25
Rot. Bonds2

About (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine

(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine (PubChem CID 168948415) has the molecular formula C14H16ClIN4O and a molecular weight of 418.67 g/mol. Its IUPAC name is (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine
PubChem CID168948415
Molecular FormulaC14H16ClIN4O
Molecular Weight418.67 g/mol
Exact Mass418.01
IUPAC Name(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(Cl)nc2c(I)nn(C3CC3)c12
InChIInChI=1S/C14H16ClIN4O/c1-8-7-21-5-4-19(8)10-6-11(15)17-12-13(10)20(9-2-3-9)18-14(12)16/h6,8-9H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyMTRFXVAARUZLFP-MRVPVSSYSA-N
XLogP3.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine?
The IUPAC name of (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine (CID 168948415) is (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine.
What is the SMILES notation for (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine?
The canonical SMILES for (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine is C[C@@H]1COCCN1c1cc(Cl)nc2c(I)nn(C3CC3)c12.
What is the InChIKey of (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine?
The InChIKey is MTRFXVAARUZLFP-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16ClIN4O/c1-8-7-21-5-4-19(8)10-6-11(15)17-12-13(10)20(9-2-3-9)18-14(12)16/h6,8-9H,2-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine?
(3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine has a molecular weight of 418.67 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-chloro-1-cyclopropyl-3-iodopyrazolo[4,5-b]pyridin-7-yl)-3-methylmorpholine is sourced from PubChem (CID 168948415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).