2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C22H23F4N5O3 — CID 171928768

IUPAC2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(CN4CCNCC(F)C4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN5O.C2HF3O2/c21-16-10-23-8-9-25(13-16)11-14-4-6-17(7-5-14)26-12-15-2-1-3-18(20(22)27)19(15)24-26;3-2(4,5)1(6)7/h1-7,12,16,23H,8-11,13H2,(H2,22,27);(H,6,7)
InChIKeyWIWDHDPMBRJKMH-UHFFFAOYSA-N
MW481.45 g/mol
LogP2.50
Rot. Bonds4

About 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171928768) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171928768
Molecular FormulaC22H23F4N5O3
Molecular Weight481.45 g/mol
Exact Mass481.17
IUPAC Name2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc2cn(-c3ccc(CN4CCNCC(F)C4)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN5O.C2HF3O2/c21-16-10-23-8-9-25(13-16)11-14-4-6-17(7-5-14)26-12-15-2-1-3-18(20(22)27)19(15)24-26;3-2(4,5)1(6)7/h1-7,12,16,23H,8-11,13H2,(H2,22,27);(H,6,7)
InChIKeyWIWDHDPMBRJKMH-UHFFFAOYSA-N
XLogP2.50
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171928768) is 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc2cn(-c3ccc(CN4CCNCC(F)C4)cc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WIWDHDPMBRJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.C2HF3O2/c21-16-10-23-8-9-25(13-16)11-14-4-6-17(7-5-14)26-12-15-2-1-3-18(20(22)27)19(15)24-26;3-2(4,5)1(6)7/h1-7,12,16,23H,8-11,13H2,(H2,22,27);(H,6,7).
What are the key properties of 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-fluoro-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).