N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

C9H13F2N3O — CID 129348643

IUPACN-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)C(C)(F)F)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-5(9(3,10)11)13-8(15)7-4-12-6(2)14-7/h4-5H,1-3H3,(H,12,14)(H,13,15)/t5-/m0/s1
InChIKeyOQUQPWWXNUSLRC-YFKPBYRVSA-N
MW217.22 g/mol
LogP1.49
Rot. Bonds3

About N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (PubChem CID 129348643) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
PubChem CID129348643
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC NameN-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)C(C)(F)F)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-5(9(3,10)11)13-8(15)7-4-12-6(2)14-7/h4-5H,1-3H3,(H,12,14)(H,13,15)/t5-/m0/s1
InChIKeyOQUQPWWXNUSLRC-YFKPBYRVSA-N
XLogP1.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (CID 129348643) is N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](C)C(C)(F)F)[nH]1.
What is the InChIKey of N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The InChIKey is OQUQPWWXNUSLRC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-5(9(3,10)11)13-8(15)7-4-12-6(2)14-7/h4-5H,1-3H3,(H,12,14)(H,13,15)/t5-/m0/s1.
What are the key properties of N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide has a molecular weight of 217.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 129348643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).