2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C41H38BrF6N13O6 — CID 167549943

IUPAC2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(C(=O)NCC(F)(F)F)C4CC4)cn3)c2)c1[N+](=O)[O-].O=C(CCC(F)(F)F)C(c1ccc(Br)nc1)C1CC1
InChIInChI=1S/C20H18F3N7O3.C13H13BrF3NO.C8H7N5O2/c21-20(22,23)10-27-19(31)16(11-1-2-11)12-3-4-15(26-7-12)29-9-13(8-28-29)14-5-6-25-18(24)17(14)30(32)33;14-11-4-3-9(7-18-11)12(8-1-2-8)10(19)5-6-13(15,16)17;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,16H,1-2,10H2,(H2,24,25)(H,27,31);3-4,7-8,12H,1-2,5-6H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyCGTQDWPEYFIOGV-UHFFFAOYSA-N
MW1002.73 g/mol
LogP8.20
Rot. Bonds14

About 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167549943) has the molecular formula C41H38BrF6N13O6 and a molecular weight of 1002.73 g/mol. Its IUPAC name is 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167549943
Molecular FormulaC41H38BrF6N13O6
Molecular Weight1002.73 g/mol
Exact Mass1001.22
IUPAC Name2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(C(=O)NCC(F)(F)F)C4CC4)cn3)c2)c1[N+](=O)[O-].O=C(CCC(F)(F)F)C(c1ccc(Br)nc1)C1CC1
InChIInChI=1S/C20H18F3N7O3.C13H13BrF3NO.C8H7N5O2/c21-20(22,23)10-27-19(31)16(11-1-2-11)12-3-4-15(26-7-12)29-9-13(8-28-29)14-5-6-25-18(24)17(14)30(32)33;14-11-4-3-9(7-18-11)12(8-1-2-8)10(19)5-6-13(15,16)17;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,16H,1-2,10H2,(H2,24,25)(H,27,31);3-4,7-8,12H,1-2,5-6H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyCGTQDWPEYFIOGV-UHFFFAOYSA-N
XLogP8.20
TPSA282.55 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.73
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167549943) is 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(C(=O)NCC(F)(F)F)C4CC4)cn3)c2)c1[N+](=O)[O-].O=C(CCC(F)(F)F)C(c1ccc(Br)nc1)C1CC1.
What is the InChIKey of 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is CGTQDWPEYFIOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O3.C13H13BrF3NO.C8H7N5O2/c21-20(22,23)10-27-19(31)16(11-1-2-11)12-3-4-15(26-7-12)29-9-13(8-28-29)14-5-6-25-18(24)17(14)30(32)33;14-11-4-3-9(7-18-11)12(8-1-2-8)10(19)5-6-13(15,16)17;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,16H,1-2,10H2,(H2,24,25)(H,27,31);3-4,7-8,12H,1-2,5-6H2;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1002.73 g/mol, XLogP of 8.20, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-5,5,5-trifluoropentan-2-one;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167549943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).