5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile

C27H23BrF2N6O3 — CID 165060950

IUPAC5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C22H21FN4O.C5H2BrFN2O2/c1-14(28)20-10-18(23)6-7-19(20)22-16(3-2-8-25-22)9-17-13-27(12-15-4-5-15)26-21(17)11-24;6-3-1-4(7)5(8-2-3)9(10)11/h2-3,6-8,10,13-15,28H,4-5,9,12H2,1H3;1-2H/t14-;/m1./s1
InChIKeyREOQGRHBXISZSG-PFEQFJNWSA-N
MW597.42 g/mol
LogP5.90
Rot. Bonds7

About 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile

5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile (PubChem CID 165060950) has the molecular formula C27H23BrF2N6O3 and a molecular weight of 597.42 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
PubChem CID165060950
Molecular FormulaC27H23BrF2N6O3
Molecular Weight597.42 g/mol
Exact Mass596.10
IUPAC Name5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C22H21FN4O.C5H2BrFN2O2/c1-14(28)20-10-18(23)6-7-19(20)22-16(3-2-8-25-22)9-17-13-27(12-15-4-5-15)26-21(17)11-24;6-3-1-4(7)5(8-2-3)9(10)11/h2-3,6-8,10,13-15,28H,4-5,9,12H2,1H3;1-2H/t14-;/m1./s1
InChIKeyREOQGRHBXISZSG-PFEQFJNWSA-N
XLogP5.90
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.42
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
CID 171529373
5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718570
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164995969
1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine
CID 164976826
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
CID 165085846
5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 166560258
5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile
CID 164974896
5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 166560122
5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164952532
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
CID 165054301
4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
CID 164718581
3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 169290102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile (CID 165060950) is 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile is C[C@@H](O)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N.O=[N+]([O-])c1ncc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The InChIKey is REOQGRHBXISZSG-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H21FN4O.C5H2BrFN2O2/c1-14(28)20-10-18(23)6-7-19(20)22-16(3-2-8-25-22)9-17-13-27(12-15-4-5-15)26-21(17)11-24;6-3-1-4(7)5(8-2-3)9(10)11/h2-3,6-8,10,13-15,28H,4-5,9,12H2,1H3;1-2H/t14-;/m1./s1.
What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile has a molecular weight of 597.42 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 165060950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).