[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate

C17H16F2N6O2 — CID 167554249

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H16F2N6O2/c1-9(12-3-10(18)5-21-16(12)19)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17/h3,5-9H,4,20H2,1-2H3/t9-/m1/s1
InChIKeyBAITYQNDTJLDKG-SECBINFHSA-N
MW374.35 g/mol
LogP1.98
Rot. Bonds5

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate (PubChem CID 167554249) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
PubChem CID167554249
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H16F2N6O2/c1-9(12-3-10(18)5-21-16(12)19)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17/h3,5-9H,4,20H2,1-2H3/t9-/m1/s1
InChIKeyBAITYQNDTJLDKG-SECBINFHSA-N
XLogP1.98
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 118711842
Ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134153200
US10336761, Example 216
CID 135262379
2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl pyridine-3-carboxylate
CID 172454109
Ethyl 4-[(6-methyl-2-pyridinyl)amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 76333984
[2-(3-Methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate
CID 86779091
Ethyl 5-({5-methyl-7-[3-(trifluoromethyl)phenyl]-imidazo[5,1-f][1,2,4]triazin-2-yl}amino)nicotinate
CID 11236071
Prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 54416850
Ethyl 4-(4-fluorophenylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57675184
Ethyl 5-[2-(3-isocyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353313
Ethyl 5-[2-(2-fluoro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353512
ethyl 5-{2-[(3,5-difluorophenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-3-carboxylate
CID 59353521

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate (CID 167554249) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
The InChIKey is BAITYQNDTJLDKG-SECBINFHSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-9(12-3-10(18)5-21-16(12)19)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17/h3,5-9H,4,20H2,1-2H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate has a molecular weight of 374.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167554249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).