[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

C25H22F2N6O3 — CID 167605461

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H22F2N6O3/c1-14(17-3-16(26)8-29-22(17)27)36-21(35)4-19-18(9-32-33(19)2)23-30-6-15(7-31-23)20(34)5-24-10-25(11-24,12-24)13-28/h3,6-9,14H,4-5,10-12H2,1-2H3/t14-,24?,25?/m1/s1
InChIKeyPRONAAMELGBPRT-PAYKONRZSA-N
MW492.49 g/mol
LogP3.66
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (PubChem CID 167605461) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
PubChem CID167605461
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H22F2N6O3/c1-14(17-3-16(26)8-29-22(17)27)36-21(35)4-19-18(9-32-33(19)2)23-30-6-15(7-31-23)20(34)5-24-10-25(11-24,12-24)13-28/h3,6-9,14H,4-5,10-12H2,1-2H3/t14-,24?,25?/m1/s1
InChIKeyPRONAAMELGBPRT-PAYKONRZSA-N
XLogP3.66
TPSA123.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-{2-chloro-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353685
ethyl 5-{2-chloro-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-3-carboxylate
CID 59354039
Ethane;ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 143967000
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
CID 166129564
methyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine-6-carboxylate
CID 176395603
1-(2,5-Difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55909766
1-(2,4-Difluorophenyl)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 56007305
1-(2,5-Difluorophenyl)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 56007306
1-(2,4-Difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 56008948
Ethyl 5-[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 143967001
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
CID 167538286
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate
CID 167554249

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (CID 167605461) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?
The InChIKey is PRONAAMELGBPRT-PAYKONRZSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-14(17-3-16(26)8-29-22(17)27)36-21(35)4-19-18(9-32-33(19)2)23-30-6-15(7-31-23)20(34)5-24-10-25(11-24,12-24)13-28/h3,6-9,14H,4-5,10-12H2,1-2H3/t14-,24?,25?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate has a molecular weight of 492.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 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-[4-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167605461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).