2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid

C29H28F3N5O4 — CID 117073117

IUPAC2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N5O2.C2HF3O2/c28-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27(34)32-14-4-13-31(15-16-32)26(33)22-11-12-24-23(17-22)18-29-30-24;3-2(4,5)1(6)7/h1-3,5-12,17-18,25H,4,13-16,28H2,(H,29,30);(H,6,7)
InChIKeyPLKLQHPVDUMPRL-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.24
Rot. Bonds4

About 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid

2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073117) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073117
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N5O2.C2HF3O2/c28-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27(34)32-14-4-13-31(15-16-32)26(33)22-11-12-24-23(17-22)18-29-30-24;3-2(4,5)1(6)7/h1-3,5-12,17-18,25H,4,13-16,28H2,(H,29,30);(H,6,7)
InChIKeyPLKLQHPVDUMPRL-UHFFFAOYSA-N
XLogP4.24
TPSA132.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 117073117) is 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PLKLQHPVDUMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C2HF3O2/c28-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27(34)32-14-4-13-31(15-16-32)26(33)22-11-12-24-23(17-22)18-29-30-24;3-2(4,5)1(6)7/h1-3,5-12,17-18,25H,4,13-16,28H2,(H,29,30);(H,6,7).
What are the key properties of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 567.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).