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

C23H19F3N6O3 — CID 167587518

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)C3(C#N)CC3)cc2F)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H19F3N6O3/c1-12(15-5-13(24)8-29-21(15)26)35-19(33)7-18-16(10-30-32(18)2)20-17(25)6-14(9-28-20)31-22(34)23(11-27)3-4-23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,31,34)/t12-/m1/s1
InChIKeyNAANLOUUIINSMZ-GFCCVEGCSA-N
MW484.44 g/mol
LogP3.38
Rot. Bonds7

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate (PubChem CID 167587518) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
PubChem CID167587518
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)C3(C#N)CC3)cc2F)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H19F3N6O3/c1-12(15-5-13(24)8-29-21(15)26)35-19(33)7-18-16(10-30-32(18)2)20-17(25)6-14(9-28-20)31-22(34)23(11-27)3-4-23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,31,34)/t12-/m1/s1
InChIKeyNAANLOUUIINSMZ-GFCCVEGCSA-N
XLogP3.38
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate 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 [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?
The IUPAC name of [(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) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)C3(C#N)CC3)cc2F)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?
The InChIKey is NAANLOUUIINSMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-12(15-5-13(24)8-29-21(15)26)35-19(33)7-18-16(10-30-32(18)2)20-17(25)6-14(9-28-20)31-22(34)23(11-27)3-4-23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,31,34)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate has a molecular weight of 484.44 g/mol, XLogP of 3.38, 7 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-[(1-cyanocyclopropanecarbonyl)amino]-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167587518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).