(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid

C21H21Cl2N5O3 — CID 162751111

IUPAC(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCC(=O)N1CCC[C@H]1C(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H21Cl2N5O3/c1-27(8-6-18(29)28-7-2-3-16(28)21(30)31)17-9-14(12-10-24-25-11-12)13-4-5-15(22)19(23)20(13)26-17/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,24,25)(H,30,31)/t16-/m0/s1
InChIKeyFMRUWUSHANGMLN-INIZCTEOSA-N
MW462.34 g/mol
LogP3.83
Rot. Bonds6

About (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 162751111) has the molecular formula C21H21Cl2N5O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID162751111
Molecular FormulaC21H21Cl2N5O3
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCC(=O)N1CCC[C@H]1C(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H21Cl2N5O3/c1-27(8-6-18(29)28-7-2-3-16(28)21(30)31)17-9-14(12-10-24-25-11-12)13-4-5-15(22)19(23)20(13)26-17/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,24,25)(H,30,31)/t16-/m0/s1
InChIKeyFMRUWUSHANGMLN-INIZCTEOSA-N
XLogP3.83
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 170427566
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
CID 167396110
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119356217
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 162751111) is (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid is CN(CCC(=O)N1CCC[C@H]1C(=O)O)c1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FMRUWUSHANGMLN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3/c1-27(8-6-18(29)28-7-2-3-16(28)21(30)31)17-9-14(12-10-24-25-11-12)13-4-5-15(22)19(23)20(13)26-17/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,24,25)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 462.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162751111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).