3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C36H37BrF6N14O8S2 — CID 167546743

IUPAC3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCNS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CNS(=O)(=O)CCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-23-33(31,32)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(22)16(13)28(29)30;1-15-19(17,18)5-4-8(10(12,13)14)7-2-3-9(11)16-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-4,6,8-10,14,23H,5,7H2,1H3,(H2,22,24);2-3,6,8,15H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyBWSJJCTXRVAPLL-UHFFFAOYSA-N
MW1051.81 g/mol
LogP5.80
Rot. Bonds15

About 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167546743) has the molecular formula C36H37BrF6N14O8S2 and a molecular weight of 1051.81 g/mol. Its IUPAC name is 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167546743
Molecular FormulaC36H37BrF6N14O8S2
Molecular Weight1051.81 g/mol
Exact Mass1050.14
IUPAC Name3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCNS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CNS(=O)(=O)CCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-23-33(31,32)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(22)16(13)28(29)30;1-15-19(17,18)5-4-8(10(12,13)14)7-2-3-9(11)16-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-4,6,8-10,14,23H,5,7H2,1H3,(H2,22,24);2-3,6,8,15H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyBWSJJCTXRVAPLL-UHFFFAOYSA-N
XLogP5.80
TPSA328.72 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.81
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167546743) is 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is CNS(=O)(=O)CCC(c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1)C(F)(F)F.CNS(=O)(=O)CCC(c1ccc(Br)nc1)C(F)(F)F.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is BWSJJCTXRVAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O4S.C10H12BrF3N2O2S.C8H7N5O2/c1-23-33(31,32)7-5-14(18(19,20)21)11-2-3-15(25-8-11)27-10-12(9-26-27)13-4-6-24-17(22)16(13)28(29)30;1-15-19(17,18)5-4-8(10(12,13)14)7-2-3-9(11)16-6-7;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h2-4,6,8-10,14,23H,5,7H2,1H3,(H2,22,24);2-3,6,8,15H,4-5H2,1H3;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1051.81 g/mol, XLogP of 5.80, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-(6-bromo-3-pyridinyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167546743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).