1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide

C11H16F2N2O4 — CID 107846949

IUPAC1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1cccn1CC(F)F
InChIInChI=1S/C11H16F2N2O4/c12-9(13)4-15-3-1-2-8(15)10(19)14-11(5-16,6-17)7-18/h1-3,9,16-18H,4-7H2,(H,14,19)
InChIKeyIYOQNHRFTWOWTK-UHFFFAOYSA-N
MW278.25 g/mol
LogP-0.80
Rot. Bonds7

About 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide

1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide (PubChem CID 107846949) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
PubChem CID107846949
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1cccn1CC(F)F
InChIInChI=1S/C11H16F2N2O4/c12-9(13)4-15-3-1-2-8(15)10(19)14-11(5-16,6-17)7-18/h1-3,9,16-18H,4-7H2,(H,14,19)
InChIKeyIYOQNHRFTWOWTK-UHFFFAOYSA-N
XLogP-0.80
TPSA94.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114610593
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide
CID 114010730
1-(2,2-difluoroethyl)-N-[4-(hydroxymethyl)phenyl]pyrrole-2-carboxamide
CID 114609610
N-[3-(hydroxymethyl)pentan-3-yl]-1-propylpyrrole-2-carboxamide
CID 62520316
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide (CID 107846949) is 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide is O=C(NC(CO)(CO)CO)c1cccn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide?
The InChIKey is IYOQNHRFTWOWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c12-9(13)4-15-3-1-2-8(15)10(19)14-11(5-16,6-17)7-18/h1-3,9,16-18H,4-7H2,(H,14,19).
What are the key properties of 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide?
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide has a molecular weight of 278.25 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 107846949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).