4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide

C26H27F3N6O2 — CID 87394872

IUPAC4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)25(37)35-12-4-11-34(13-14-35)20-9-7-19(8-10-20)33-23-15-22(21(17-32-23)24(30)36)31-16-18-5-2-1-3-6-18/h1-3,5-10,15,17H,4,11-14,16H2,(H2,30,36)(H2,31,32,33)
InChIKeyCTJOQBBAAARAPQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.14
Rot. Bonds7

About 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide

4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide (PubChem CID 87394872) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
PubChem CID87394872
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1ccccc1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)25(37)35-12-4-11-34(13-14-35)20-9-7-19(8-10-20)33-23-15-22(21(17-32-23)24(30)36)31-16-18-5-2-1-3-6-18/h1-3,5-10,15,17H,4,11-14,16H2,(H2,30,36)(H2,31,32,33)
InChIKeyCTJOQBBAAARAPQ-UHFFFAOYSA-N
XLogP4.14
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide (CID 87394872) is 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide?
The InChIKey is CTJOQBBAAARAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c27-26(28,29)25(37)35-12-4-11-34(13-14-35)20-9-7-19(8-10-20)33-23-15-22(21(17-32-23)24(30)36)31-16-18-5-2-1-3-6-18/h1-3,5-10,15,17H,4,11-14,16H2,(H2,30,36)(H2,31,32,33).
What are the key properties of 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide?
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 87394872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).