(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C17H18ClN5O — CID 44590651

IUPAC(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl
InChIInChI=1S/C17H18ClN5O/c18-15-6-12(4-3-11(15)8-19)22-13-7-16(21-10-13)17(24)23-5-1-2-14(23)9-20/h3-4,6,13-14,16,21-22H,1-2,5,7,10H2/t13-,14-,16?/m0/s1
InChIKeyIBCANTWOKYWQJY-ADTLFGHVSA-N
MW343.82 g/mol
LogP1.87
Rot. Bonds3

About (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 44590651) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID44590651
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl
InChIInChI=1S/C17H18ClN5O/c18-15-6-12(4-3-11(15)8-19)22-13-7-16(21-10-13)17(24)23-5-1-2-14(23)9-20/h3-4,6,13-14,16,21-22H,1-2,5,7,10H2/t13-,14-,16?/m0/s1
InChIKeyIBCANTWOKYWQJY-ADTLFGHVSA-N
XLogP1.87
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 44590651) is (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl.
What is the InChIKey of (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is IBCANTWOKYWQJY-ADTLFGHVSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-15-6-12(4-3-11(15)8-19)22-13-7-16(21-10-13)17(24)23-5-1-2-14(23)9-20/h3-4,6,13-14,16,21-22H,1-2,5,7,10H2/t13-,14-,16?/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 343.82 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 (2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44590651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).