(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile

C19H23N7O — CID 44443347

IUPAC(2S)-1-[(3R,4R)-4-amino-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESC1C[C@H](N(C1)C(=O)[C@@H]2CN(C[C@@H]2N)CC3=CC=C(C=C3)N4C=NC=N4)C#N
InChIInChI=1S/C19H23N7O/c20-8-16-2-1-7-25(16)19(27)17-10-24(11-18(17)21)9-14-3-5-15(6-4-14)26-13-22-12-23-26/h3-6,12-13,16-18H,1-2,7,9-11,21H2/t16-,17+,18-/m0/s1
InChIKeyVJDCPXRVPLDANO-KSZLIROESA-N
MW365.40 g/mol
LogP0.70
Rot. Bonds4

About (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile

(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile (PubChem CID 44443347) has the molecular formula C19H23N7O and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-1-[(3R,4R)-4-amino-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
PubChem CID44443347
Molecular FormulaC19H23N7O
Molecular Weight365.40 g/mol
Exact Mass365.20
IUPAC Name(2S)-1-[(3R,4R)-4-amino-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESC1C[C@H](N(C1)C(=O)[C@@H]2CN(C[C@@H]2N)CC3=CC=C(C=C3)N4C=NC=N4)C#N
InChIInChI=1S/C19H23N7O/c20-8-16-2-1-7-25(16)19(27)17-10-24(11-18(17)21)9-14-3-5-15(6-4-14)26-13-22-12-23-26/h3-6,12-13,16-18H,1-2,7,9-11,21H2/t16-,17+,18-/m0/s1
InChIKeyVJDCPXRVPLDANO-KSZLIROESA-N
XLogP0.70
TPSA104.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity582

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11059809, Example 1
CID 137367554
N-(4-isopropylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24818921
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332921
[(3R,4R)-4-amino-1-(4-tetrazol-1-yl-benzoyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443293
[(3R,4R)-4-amino-1-(4-[1,2,4]triazol-1-yl-benzoyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443296
[(3R,4R)-4-amino-1-(4-tetrazol-1-yl-benzyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443313
[(3R,4R)-4-amino-1-(4-[1,2,4]triazol-1-yl-benzyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443319
(S)-1-((3R,4R)-1-(4-(3-methyl-1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443350
(1R)-2-((3R,4R)-1-(1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethyl)-3-aminopyrrolidine-4-carbonyl)cyclopentanecarbonitrile
CID 44443357
(1R)-2-((3R,4R)-1-(3-methyl-4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)cyclopentanecarbonitrile
CID 44443365
(1R)-2-((3R,4R)-1-(2-methyl-4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)cyclopentanecarbonitrile
CID 44443366
US11059809, Example 4
CID 137367429

Frequently Asked Questions

What is the IUPAC name of (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile (CID 44443347) is (2S)-1-[(3R,4R)-4-amino-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile is C1C[C@H](N(C1)C(=O)[C@@H]2CN(C[C@@H]2N)CC3=CC=C(C=C3)N4C=NC=N4)C#N.
What is the InChIKey of (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile?
The InChIKey is VJDCPXRVPLDANO-KSZLIROESA-N. The full InChI is InChI=1S/C19H23N7O/c20-8-16-2-1-7-25(16)19(27)17-10-24(11-18(17)21)9-14-3-5-15(6-4-14)26-13-22-12-23-26/h3-6,12-13,16-18H,1-2,7,9-11,21H2/t16-,17+,18-/m0/s1.
What are the key properties of (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile?
(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile has a molecular weight of 365.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44443347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).