[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate

C22H24F2N6O4 — CID 167556224

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H24F2N6O4/c1-12(15-6-13(23)8-25-19(15)24)33-18(31)7-17-16(11-28-30(17)5)20-26-9-14(10-27-20)29-21(32)34-22(2,3)4/h6,8-12H,7H2,1-5H3,(H,29,32)/t12-/m1/s1
InChIKeyRDLNFMVOJDQAHE-GFCCVEGCSA-N
MW474.47 g/mol
LogP3.74
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate (PubChem CID 167556224) has the molecular formula C22H24F2N6O4 and a molecular weight of 474.47 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate
PubChem CID167556224
Molecular FormulaC22H24F2N6O4
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H24F2N6O4/c1-12(15-6-13(23)8-25-19(15)24)33-18(31)7-17-16(11-28-30(17)5)20-26-9-14(10-27-20)29-21(32)34-22(2,3)4/h6,8-12H,7H2,1-5H3,(H,29,32)/t12-/m1/s1
InChIKeyRDLNFMVOJDQAHE-GFCCVEGCSA-N
XLogP3.74
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
CID 167604296
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
CID 167587518
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
CID 166509787
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
CID 167268387
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
CID 166509790
methyl N-(5-fluoro-3-propan-2-yl-2-pyridinyl)carbamate
CID 134168238
tert-butyl N-[6-(5-carbamoyloxy-1-methylpyrazol-4-yl)-3-pyridinyl]carbamate
CID 175520173
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
CID 117465942
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 161401837
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate (CID 167556224) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate?
The InChIKey is RDLNFMVOJDQAHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H24F2N6O4/c1-12(15-6-13(23)8-25-19(15)24)33-18(31)7-17-16(11-28-30(17)5)20-26-9-14(10-27-20)29-21(32)34-22(2,3)4/h6,8-12H,7H2,1-5H3,(H,29,32)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate has a molecular weight of 474.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate is sourced from PubChem (CID 167556224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).