2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine

C30H32BBrF9N9O2 — CID 158598330

IUPAC2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccn1.Cn1nccc1B(O)O.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1.FC(F)(F)c1ccnc(Br)c1
InChIInChI=1S/C10H14F3N3.C10H8F3N3.C6H3BrF3N.C4H7BN2O2/c2*1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13;7-5-3-4(1-2-11-5)6(8,9)10;1-7-4(5(8)9)2-3-6-7/h3,5,7-8,14H,2,4,6H2,1H3;2-6H,1H3;1-3H;2-3,8-9H,1H3/t7-,8+;;;/m0.../s1
InChIKeyHVHQMNIRGDVOJM-WCZHJHOJSA-N
MW812.34 g/mol
LogP5.49
Rot. Bonds3

About 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine

2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine (PubChem CID 158598330) has the molecular formula C30H32BBrF9N9O2 and a molecular weight of 812.34 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
PubChem CID158598330
Molecular FormulaC30H32BBrF9N9O2
Molecular Weight812.34 g/mol
Exact Mass811.18
IUPAC Name2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccn1.Cn1nccc1B(O)O.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1.FC(F)(F)c1ccnc(Br)c1
InChIInChI=1S/C10H14F3N3.C10H8F3N3.C6H3BrF3N.C4H7BN2O2/c2*1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13;7-5-3-4(1-2-11-5)6(8,9)10;1-7-4(5(8)9)2-3-6-7/h3,5,7-8,14H,2,4,6H2,1H3;2-6H,1H3;1-3H;2-3,8-9H,1H3/t7-,8+;;;/m0.../s1
InChIKeyHVHQMNIRGDVOJM-WCZHJHOJSA-N
XLogP5.49
TPSA131.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.34
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
2-bromo-4-(trifluoromethyl)pyridine;methane;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
CID 157960148
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
[6-[1-[4-(3-Methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid
CID 167421694
5-Bromo-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
CID 167421734
5-Bromo-2-[1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
CID 167422270
5-Bromo-2-[1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
CID 167422391
4-[1-[1-(5-Bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
CID 167422915
ethenamine;N-[1-[6-methyl-5-[1-[3-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]ethenyl]-3-pyridinyl]ethenyl]-1-piperidin-4-ylpyrazol-4-amine
CID 168213232
3-Bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid
CID 157419553
3-Bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane
CID 161483188
N-[1-[5-[(Z)-1-[3-(2,2-difluoroethyl)pyrazolo[1,5-a]pyridin-5-yl]prop-1-enyl]-6-methyl-3-pyridinyl]ethenyl]-1-piperidin-4-ylpyrazol-4-amine;ethenamine
CID 168211182

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine (CID 158598330) is 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine is Cn1nccc1-c1cc(C(F)(F)F)ccn1.Cn1nccc1B(O)O.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1.FC(F)(F)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine?
The InChIKey is HVHQMNIRGDVOJM-WCZHJHOJSA-N. The full InChI is InChI=1S/C10H14F3N3.C10H8F3N3.C6H3BrF3N.C4H7BN2O2/c2*1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13;7-5-3-4(1-2-11-5)6(8,9)10;1-7-4(5(8)9)2-3-6-7/h3,5,7-8,14H,2,4,6H2,1H3;2-6H,1H3;1-3H;2-3,8-9H,1H3/t7-,8+;;;/m0.../s1.
What are the key properties of 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine?
2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine has a molecular weight of 812.34 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 158598330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).