ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate

C17H28F2N4O3 — CID 95345161

IUPACethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)Cc1c(C)nn(C(F)F)c1C)CC(C)C
InChIInChI=1S/C17H28F2N4O3/c1-6-26-17(25)21-13(7-10(2)3)9-20-15(24)8-14-11(4)22-23(12(14)5)16(18)19/h10,13,16H,6-9H2,1-5H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyKTKGNPPSTJJPLF-ZDUSSCGKSA-N
MW374.43 g/mol
LogP2.71
Rot. Bonds9

About ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 95345161) has the molecular formula C17H28F2N4O3 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID95345161
Molecular FormulaC17H28F2N4O3
Molecular Weight374.43 g/mol
Exact Mass374.21
IUPAC Nameethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)Cc1c(C)nn(C(F)F)c1C)CC(C)C
InChIInChI=1S/C17H28F2N4O3/c1-6-26-17(25)21-13(7-10(2)3)9-20-15(24)8-14-11(4)22-23(12(14)5)16(18)19/h10,13,16H,6-9H2,1-5H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyKTKGNPPSTJJPLF-ZDUSSCGKSA-N
XLogP2.71
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate (CID 95345161) is ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)N[C@H](CNC(=O)Cc1c(C)nn(C(F)F)c1C)CC(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is KTKGNPPSTJJPLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28F2N4O3/c1-6-26-17(25)21-13(7-10(2)3)9-20-15(24)8-14-11(4)22-23(12(14)5)16(18)19/h10,13,16H,6-9H2,1-5H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 374.43 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 95345161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).