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

C20H18Cl2F2N6O2 — CID 129178772

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIInChI=1S/C20H18Cl2F2N6O2/c21-13-2-1-11(5-14(13)22)6-15(18(32)28-19(10-25)3-4-19)27-17(31)16-9-26-30(29-16)12-7-20(23,24)8-12/h1-2,5,9,12,15H,3-4,6-8H2,(H,27,31)(H,28,32)/t15-/m0/s1
InChIKeyYGAOAUYIMVCMRQ-HNNXBMFYSA-N
MW483.31 g/mol
LogP3.07
Rot. Bonds7

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

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide (PubChem CID 129178772) has the molecular formula C20H18Cl2F2N6O2 and a molecular weight of 483.31 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
PubChem CID129178772
Molecular FormulaC20H18Cl2F2N6O2
Molecular Weight483.31 g/mol
Exact Mass482.08
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1
InChIInChI=1S/C20H18Cl2F2N6O2/c21-13-2-1-11(5-14(13)22)6-15(18(32)28-19(10-25)3-4-19)27-17(31)16-9-26-30(29-16)12-7-20(23,24)8-12/h1-2,5,9,12,15H,3-4,6-8H2,(H,27,31)(H,28,32)/t15-/m0/s1
InChIKeyYGAOAUYIMVCMRQ-HNNXBMFYSA-N
XLogP3.07
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide (CID 129178772) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CC(F)(F)C3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
The InChIKey is YGAOAUYIMVCMRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N6O2/c21-13-2-1-11(5-14(13)22)6-15(18(32)28-19(10-25)3-4-19)27-17(31)16-9-26-30(29-16)12-7-20(23,24)8-12/h1-2,5,9,12,15H,3-4,6-8H2,(H,27,31)(H,28,32)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide has a molecular weight of 483.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-(3,3-difluorocyclobutyl)triazole-4-carboxamide is sourced from PubChem (CID 129178772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).