N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C19H21FN6O2 — CID 129164710

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H21FN6O2/c1-12(2)9-15(18(28)24-19(11-21)7-8-19)23-17(27)16-10-22-26(25-16)14-5-3-13(20)4-6-14/h3-6,10,12,15H,7-9H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyMRGWDCFIRKJQCI-HNNXBMFYSA-N
MW384.42 g/mol
LogP1.72
Rot. Bonds7

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164710) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID129164710
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H21FN6O2/c1-12(2)9-15(18(28)24-19(11-21)7-8-19)23-17(27)16-10-22-26(25-16)14-5-3-13(20)4-6-14/h3-6,10,12,15H,7-9H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyMRGWDCFIRKJQCI-HNNXBMFYSA-N
XLogP1.72
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164710) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is CC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is MRGWDCFIRKJQCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-12(2)9-15(18(28)24-19(11-21)7-8-19)23-17(27)16-10-22-26(25-16)14-5-3-13(20)4-6-14/h3-6,10,12,15H,7-9H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 1.72, 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]-4-methyl-1-oxopentan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).