tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C46H56BrF3N14O8 — CID 167623189

IUPACtert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C23H29N7O4.C15H20BrF3N2O2.C8H7N5O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);5-6,9,11H,7-8H2,1-4H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyMSOBSSSIZTYSEV-UHFFFAOYSA-N
MW1069.94 g/mol
LogP9.89
Rot. Bonds13

About tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167623189) has the molecular formula C46H56BrF3N14O8 and a molecular weight of 1069.94 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167623189
Molecular FormulaC46H56BrF3N14O8
Molecular Weight1069.94 g/mol
Exact Mass1068.35
IUPAC Nametert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESCC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C23H29N7O4.C15H20BrF3N2O2.C8H7N5O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);5-6,9,11H,7-8H2,1-4H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyMSOBSSSIZTYSEV-UHFFFAOYSA-N
XLogP9.89
TPSA295.46 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.94
LogP ≤ 59.89
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167623189) is tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is CC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.CN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is MSOBSSSIZTYSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4.C15H20BrF3N2O2.C8H7N5O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);5-6,9,11H,7-8H2,1-4H3;1-4H,(H2,9,10)(H,11,12).
What are the key properties of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1069.94 g/mol, XLogP of 9.89, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167623189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).