(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one

C20H22BrN5O — CID 117073391

IUPAC(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)9-18(22)20(27)26-8-7-17(12-26)24-16-5-6-19-14(10-16)11-23-25-19/h1-6,10-11,17-18,24H,7-9,12,22H2,(H,23,25)/t17?,18-/m0/s1
InChIKeyPVSDVHFAYKSQRR-ZVAWYAOSSA-N
MW428.33 g/mol
LogP2.91
Rot. Bonds5

About (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 117073391) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
PubChem CID117073391
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)9-18(22)20(27)26-8-7-17(12-26)24-16-5-6-19-14(10-16)11-23-25-19/h1-6,10-11,17-18,24H,7-9,12,22H2,(H,23,25)/t17?,18-/m0/s1
InChIKeyPVSDVHFAYKSQRR-ZVAWYAOSSA-N
XLogP2.91
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
(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
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106
2-amino-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 117073155
(2R)-2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-phenylethanone
CID 117073044
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073145
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 117073159
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
CID 117073165
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
(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 (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one (CID 117073391) is (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one is N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PVSDVHFAYKSQRR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)9-18(22)20(27)26-8-7-17(12-26)24-16-5-6-19-14(10-16)11-23-25-19/h1-6,10-11,17-18,24H,7-9,12,22H2,(H,23,25)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 428.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 117073391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).