(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C18H18ClN5O — CID 11710138

IUPAC(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)C2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c19-15-5-12(2-1-10(15)7-20)23-13-6-16(22-9-13)18(25)24-14(8-21)3-11-4-17(11)24/h1-2,5,11,13-14,16-17,22-23H,3-4,6,9H2/t11-,13+,14+,16+,17+/m1/s1
InChIKeyDVEIKFQBMOORMY-WKOIVZFLSA-N
MW355.83 g/mol
LogP1.87
Rot. Bonds3

About (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11710138) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11710138
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)C2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c19-15-5-12(2-1-10(15)7-20)23-13-6-16(22-9-13)18(25)24-14(8-21)3-11-4-17(11)24/h1-2,5,11,13-14,16-17,22-23H,3-4,6,9H2/t11-,13+,14+,16+,17+/m1/s1
InChIKeyDVEIKFQBMOORMY-WKOIVZFLSA-N
XLogP1.87
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11710138) is (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)C2)cc1Cl.
What is the InChIKey of (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is DVEIKFQBMOORMY-WKOIVZFLSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-15-5-12(2-1-10(15)7-20)23-13-6-16(22-9-13)18(25)24-14(8-21)3-11-4-17(11)24/h1-2,5,11,13-14,16-17,22-23H,3-4,6,9H2/t11-,13+,14+,16+,17+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 355.83 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S,4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11710138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).