(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide

C20H22Cl2N6O — CID 129178774

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NCc2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C20H22Cl2N6O/c21-16-5-4-13(8-17(16)22)9-18(19(29)26-20(12-23)6-7-20)24-10-14-11-25-28(27-14)15-2-1-3-15/h4-5,8,11,15,18,24H,1-3,6-7,9-10H2,(H,26,29)/t18-/m0/s1
InChIKeyBZDDCKPMHHUVHP-SFHVURJKSA-N
MW433.34 g/mol
LogP3.18
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide

(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide (PubChem CID 129178774) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide
PubChem CID129178774
Molecular FormulaC20H22Cl2N6O
Molecular Weight433.34 g/mol
Exact Mass432.12
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NCc2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C20H22Cl2N6O/c21-16-5-4-13(8-17(16)22)9-18(19(29)26-20(12-23)6-7-20)24-10-14-11-25-28(27-14)15-2-1-3-15/h4-5,8,11,15,18,24H,1-3,6-7,9-10H2,(H,26,29)/t18-/m0/s1
InChIKeyBZDDCKPMHHUVHP-SFHVURJKSA-N
XLogP3.18
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide (CID 129178774) is (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide is N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NCc2cnn(C3CCC3)n2)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide?
The InChIKey is BZDDCKPMHHUVHP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c21-16-5-4-13(8-17(16)22)9-18(19(29)26-20(12-23)6-7-20)24-10-14-11-25-28(27-14)15-2-1-3-15/h4-5,8,11,15,18,24H,1-3,6-7,9-10H2,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide has a molecular weight of 433.34 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[(2-cyclobutyltriazol-4-yl)methylamino]-3-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 129178774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).