(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine

C22H22FN5O2 — CID 166873809

IUPAC(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
SMILESCc1noc(C)c1-c1cc(-c2c(F)ncc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1
InChIInChI=1S/C22H22FN5O2/c1-12-11-29-7-6-28(12)19-9-15(20-13(2)27-30-14(20)3)8-17(26-19)21-16-4-5-24-18(16)10-25-22(21)23/h4-5,8-10,12,24H,6-7,11H2,1-3H3/t12-/m1/s1
InChIKeyASCPOJOXOQOOLQ-GFCCVEGCSA-N
MW407.45 g/mol
LogP4.26
Rot. Bonds3

About (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine

(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine (PubChem CID 166873809) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
PubChem CID166873809
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
SMILESCc1noc(C)c1-c1cc(-c2c(F)ncc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1
InChIInChI=1S/C22H22FN5O2/c1-12-11-29-7-6-28(12)19-9-15(20-13(2)27-30-14(20)3)8-17(26-19)21-16-4-5-24-18(16)10-25-22(21)23/h4-5,8-10,12,24H,6-7,11H2,1-3H3/t12-/m1/s1
InChIKeyASCPOJOXOQOOLQ-GFCCVEGCSA-N
XLogP4.26
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine (CID 166873809) is (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine is Cc1noc(C)c1-c1cc(-c2c(F)ncc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1.
What is the InChIKey of (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine?
The InChIKey is ASCPOJOXOQOOLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-12-11-29-7-6-28(12)19-9-15(20-13(2)27-30-14(20)3)8-17(26-19)21-16-4-5-24-18(16)10-25-22(21)23/h4-5,8-10,12,24H,6-7,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine?
(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine has a molecular weight of 407.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine is sourced from PubChem (CID 166873809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).