N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide

C28H25F3N8O — CID 167446704

IUPACN-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2nn(-c3cccc(NC(=O)C4=CCCC(CC(F)(F)F)N=C4)n3)c3ccccc23)ccc1N
InChIInChI=1S/C28H25F3N8O/c29-28(30,31)14-20-6-3-5-17(16-34-20)27(40)37-24-9-4-10-25(36-24)39-23-8-2-1-7-21(23)26(38-39)35-19-11-12-22(33)18(13-19)15-32/h1-2,4-5,7-13,15-16,20,32H,3,6,14,33H2,(H,35,38)(H,36,37,40)/b32-15+
InChIKeyBJIOKDDPNRRSTQ-VWJSQJICSA-N
MW546.56 g/mol
LogP5.79
Rot. Bonds7

About N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide

N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide (PubChem CID 167446704) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide
PubChem CID167446704
Molecular FormulaC28H25F3N8O
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC NameN-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2nn(-c3cccc(NC(=O)C4=CCCC(CC(F)(F)F)N=C4)n3)c3ccccc23)ccc1N
InChIInChI=1S/C28H25F3N8O/c29-28(30,31)14-20-6-3-5-17(16-34-20)27(40)37-24-9-4-10-25(36-24)39-23-8-2-1-7-21(23)26(38-39)35-19-11-12-22(33)18(13-19)15-32/h1-2,4-5,7-13,15-16,20,32H,3,6,14,33H2,(H,35,38)(H,36,37,40)/b32-15+
InChIKeyBJIOKDDPNRRSTQ-VWJSQJICSA-N
XLogP5.79
TPSA134.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide?
The IUPAC name of N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide (CID 167446704) is N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide.
What is the SMILES notation for N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide?
The canonical SMILES for N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide is [H]/N=C/c1cc(Nc2nn(-c3cccc(NC(=O)C4=CCCC(CC(F)(F)F)N=C4)n3)c3ccccc23)ccc1N.
What is the InChIKey of N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide?
The InChIKey is BJIOKDDPNRRSTQ-VWJSQJICSA-N. The full InChI is InChI=1S/C28H25F3N8O/c29-28(30,31)14-20-6-3-5-17(16-34-20)27(40)37-24-9-4-10-25(36-24)39-23-8-2-1-7-21(23)26(38-39)35-19-11-12-22(33)18(13-19)15-32/h1-2,4-5,7-13,15-16,20,32H,3,6,14,33H2,(H,35,38)(H,36,37,40)/b32-15+.
What are the key properties of N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide?
N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide is sourced from PubChem (CID 167446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).