(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H26BrF6N5O5 — CID 117073430

IUPAC(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24BrN5O.2C2HF3O2/c22-16-4-1-14(2-5-16)11-19(23)21(28)27-9-7-17(8-10-27)25-18-6-3-15-13-24-26-20(15)12-18;2*3-2(4,5)1(6)7/h1-6,12-13,17,19,25H,7-11,23H2,(H,24,26);2*(H,6,7)/t19-;;/m1../s1
InChIKeyDDBDEBQWRYVJKA-JQDLGSOUSA-N
MW670.41 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073430) has the molecular formula C25H26BrF6N5O5 and a molecular weight of 670.41 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID117073430
Molecular FormulaC25H26BrF6N5O5
Molecular Weight670.41 g/mol
Exact Mass669.10
IUPAC Name(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24BrN5O.2C2HF3O2/c22-16-4-1-14(2-5-16)11-19(23)21(28)27-9-7-17(8-10-27)25-18-6-3-15-13-24-26-20(15)12-18;2*3-2(4,5)1(6)7/h1-6,12-13,17,19,25H,7-11,23H2,(H,24,26);2*(H,6,7)/t19-;;/m1../s1
InChIKeyDDBDEBQWRYVJKA-JQDLGSOUSA-N
XLogP4.56
TPSA161.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.41
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073393
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073391
1-[2-amino-2-(4-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073061
2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
(2R)-2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-phenylethanone
CID 117073044
(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 117073459
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073144
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 117073054
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 117073159
1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea
CID 117073371
(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 16662104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 117073430) is (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is N[C@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DDBDEBQWRYVJKA-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H24BrN5O.2C2HF3O2/c22-16-4-1-14(2-5-16)11-19(23)21(28)27-9-7-17(8-10-27)25-18-6-3-15-13-24-26-20(15)12-18;2*3-2(4,5)1(6)7/h1-6,12-13,17,19,25H,7-11,23H2,(H,24,26);2*(H,6,7)/t19-;;/m1../s1.
What are the key properties of (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 670.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).