3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C10H8BrF6N3O2 — CID 58442304

IUPAC3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@H](O)C(F)(F)F
InChIInChI=1S/C10H8BrF6N3O2/c11-7-3(9(12,13)14)1-4(18)6(20-7)8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22)/t5-/m0/s1
InChIKeyHMTZYEHOLZSQKH-YFKPBYRVSA-N
MW396.09 g/mol
LogP2.10
Rot. Bonds3

About 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 58442304) has the molecular formula C10H8BrF6N3O2 and a molecular weight of 396.09 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID58442304
Molecular FormulaC10H8BrF6N3O2
Molecular Weight396.09 g/mol
Exact Mass394.97
IUPAC Name3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@H](O)C(F)(F)F
InChIInChI=1S/C10H8BrF6N3O2/c11-7-3(9(12,13)14)1-4(18)6(20-7)8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22)/t5-/m0/s1
InChIKeyHMTZYEHOLZSQKH-YFKPBYRVSA-N
XLogP2.10
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 58442304) is 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide is Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@H](O)C(F)(F)F.
What is the InChIKey of 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HMTZYEHOLZSQKH-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8BrF6N3O2/c11-7-3(9(12,13)14)1-4(18)6(20-7)8(22)19-2-5(21)10(15,16)17/h1,5,21H,2,18H2,(H,19,22)/t5-/m0/s1.
What are the key properties of 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 396.09 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58442304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).