1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol

C18H17F5N6O3 — CID 167267495

IUPAC1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol
SMILESC[C@@H](OC(O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H17F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,17,28,30-31H,1-2H3/t8-,13?,17?/m1/s1
InChIKeyNKFBLLVFUMBIDX-VBRZYTPASA-N
MW460.36 g/mol
LogP2.61
Rot. Bonds7

About 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol

1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol (PubChem CID 167267495) has the molecular formula C18H17F5N6O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol
PubChem CID167267495
Molecular FormulaC18H17F5N6O3
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol
SMILESC[C@@H](OC(O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H17F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,17,28,30-31H,1-2H3/t8-,13?,17?/m1/s1
InChIKeyNKFBLLVFUMBIDX-VBRZYTPASA-N
XLogP2.61
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol (CID 167267495) is 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol is C[C@@H](OC(O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is NKFBLLVFUMBIDX-VBRZYTPASA-N. The full InChI is InChI=1S/C18H17F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,17,28,30-31H,1-2H3/t8-,13?,17?/m1/s1.
What are the key properties of 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol?
1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 460.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methylpyrazol-4-yl]pyrimidin-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 167267495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).