(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C17H21BrN4O — CID 11710587

IUPAC(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccc(Br)cc2)N1
InChIInChI=1S/C17H21BrN4O/c18-12-3-5-13(6-4-12)20-11-14-7-8-16(21-14)17(23)22-9-1-2-15(22)10-19/h3-6,14-16,20-21H,1-2,7-9,11H2/t14-,15+,16+/m1/s1
InChIKeyKTUNSPPINWFTMZ-PMPSAXMXSA-N
MW377.29 g/mol
LogP2.50
Rot. Bonds4

About (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11710587) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11710587
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccc(Br)cc2)N1
InChIInChI=1S/C17H21BrN4O/c18-12-3-5-13(6-4-12)20-11-14-7-8-16(21-14)17(23)22-9-1-2-15(22)10-19/h3-6,14-16,20-21H,1-2,7-9,11H2/t14-,15+,16+/m1/s1
InChIKeyKTUNSPPINWFTMZ-PMPSAXMXSA-N
XLogP2.50
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11710587) is (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccc(Br)cc2)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KTUNSPPINWFTMZ-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H21BrN4O/c18-12-3-5-13(6-4-12)20-11-14-7-8-16(21-14)17(23)22-9-1-2-15(22)10-19/h3-6,14-16,20-21H,1-2,7-9,11H2/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 377.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-[(4-bromoanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11710587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).