3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol

C22H19F2N9O2 — CID 118143115

IUPAC3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(CCO)Oc4cncc(F)c4)nnc3c2)n1
InChIInChI=1S/C22H19F2N9O2/c1-32-19(3-6-27-32)29-22-26-5-2-16(28-22)13-8-18(24)33-20(9-13)30-31-21(33)17(4-7-34)35-15-10-14(23)11-25-12-15/h2-3,5-6,8-12,17,34H,4,7H2,1H3,(H,26,28,29)
InChIKeyANJIRLLVNBEYJM-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.84
Rot. Bonds8

About 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol

3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol (PubChem CID 118143115) has the molecular formula C22H19F2N9O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol
PubChem CID118143115
Molecular FormulaC22H19F2N9O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(CCO)Oc4cncc(F)c4)nnc3c2)n1
InChIInChI=1S/C22H19F2N9O2/c1-32-19(3-6-27-32)29-22-26-5-2-16(28-22)13-8-18(24)33-20(9-13)30-31-21(33)17(4-7-34)35-15-10-14(23)11-25-12-15/h2-3,5-6,8-12,17,34H,4,7H2,1H3,(H,26,28,29)
InChIKeyANJIRLLVNBEYJM-UHFFFAOYSA-N
XLogP2.84
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol?
The IUPAC name of 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol (CID 118143115) is 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol.
What is the SMILES notation for 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol?
The canonical SMILES for 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol is Cn1nccc1Nc1nccc(-c2cc(F)n3c(C(CCO)Oc4cncc(F)c4)nnc3c2)n1.
What is the InChIKey of 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol?
The InChIKey is ANJIRLLVNBEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N9O2/c1-32-19(3-6-27-32)29-22-26-5-2-16(28-22)13-8-18(24)33-20(9-13)30-31-21(33)17(4-7-34)35-15-10-14(23)11-25-12-15/h2-3,5-6,8-12,17,34H,4,7H2,1H3,(H,26,28,29).
What are the key properties of 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol?
3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol has a molecular weight of 479.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[(5-fluoro-3-pyridinyl)oxy]propan-1-ol is sourced from PubChem (CID 118143115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).