2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine

C32H25BrF8N12O4 — CID 167669646

IUPAC2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
SMILESCC(F)(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CC(F)(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N6O2.C8H6BrF4N.C8H7N5O2/c1-15(17,16(18,19)20)10-2-3-12(23-7-10)25-8-9(6-24-25)11-4-5-22-14(21)13(11)26(27)28;1-7(10,8(11,12)13)5-2-3-6(9)14-4-5;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-8H,1H3,(H2,21,22);2-4H,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyTXJUWCMRCHRBKZ-UHFFFAOYSA-N
MW873.52 g/mol
LogP8.12
Rot. Bonds7

About 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine

2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 167669646) has the molecular formula C32H25BrF8N12O4 and a molecular weight of 873.52 g/mol. Its IUPAC name is 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
PubChem CID167669646
Molecular FormulaC32H25BrF8N12O4
Molecular Weight873.52 g/mol
Exact Mass872.12
IUPAC Name2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
SMILESCC(F)(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CC(F)(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N6O2.C8H6BrF4N.C8H7N5O2/c1-15(17,16(18,19)20)10-2-3-12(23-7-10)25-8-9(6-24-25)11-4-5-22-14(21)13(11)26(27)28;1-7(10,8(11,12)13)5-2-3-6(9)14-4-5;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-8H,1H3,(H2,21,22);2-4H,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyTXJUWCMRCHRBKZ-UHFFFAOYSA-N
XLogP8.12
TPSA236.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.52
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine (CID 167669646) is 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine is CC(F)(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CC(F)(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is TXJUWCMRCHRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N6O2.C8H6BrF4N.C8H7N5O2/c1-15(17,16(18,19)20)10-2-3-12(23-7-10)25-8-9(6-24-25)11-4-5-22-14(21)13(11)26(27)28;1-7(10,8(11,12)13)5-2-3-6(9)14-4-5;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-8H,1H3,(H2,21,22);2-4H,1H3;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 873.52 g/mol, XLogP of 8.12, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,1,1,2-tetrafluoropropan-2-yl)pyridine;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine;3-nitro-4-[1-[5-(1,1,1,2-tetrafluoropropan-2-yl)-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 167669646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).