N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide

C21H22Cl2N6O3 — CID 129164770

IUPACN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1
InChIInChI=1S/C21H22Cl2N6O3/c22-16-2-1-14(9-17(16)23)10-21(13-30,28-20(12-24)5-6-20)26-19(31)18-11-25-29(27-18)15-3-7-32-8-4-15/h1-2,9,11,13,15,28H,3-8,10H2,(H,26,31)/t21-/m1/s1
InChIKeyLNNMFAASHPKCFE-OAQYLSRUSA-N
MW477.35 g/mol
LogP2.45
Rot. Bonds8

About N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide

N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide (PubChem CID 129164770) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide
PubChem CID129164770
Molecular FormulaC21H22Cl2N6O3
Molecular Weight477.35 g/mol
Exact Mass476.11
IUPAC NameN-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide
SMILESN#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1
InChIInChI=1S/C21H22Cl2N6O3/c22-16-2-1-14(9-17(16)23)10-21(13-30,28-20(12-24)5-6-20)26-19(31)18-11-25-29(27-18)15-3-7-32-8-4-15/h1-2,9,11,13,15,28H,3-8,10H2,(H,26,31)/t21-/m1/s1
InChIKeyLNNMFAASHPKCFE-OAQYLSRUSA-N
XLogP2.45
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide (CID 129164770) is N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide is N#CC1(N[C@@](C=O)(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1.
What is the InChIKey of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide?
The InChIKey is LNNMFAASHPKCFE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c22-16-2-1-14(9-17(16)23)10-21(13-30,28-20(12-24)5-6-20)26-19(31)18-11-25-29(27-18)15-3-7-32-8-4-15/h1-2,9,11,13,15,28H,3-8,10H2,(H,26,31)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide?
N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide has a molecular weight of 477.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1-cyanocyclopropyl)amino]-1-(3,4-dichlorophenyl)-3-oxopropan-2-yl]-2-(oxan-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 129164770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).