4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide

C18H17F2N5O2 — CID 135520131

IUPAC4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(-c2nncn2-c2cccc(F)c2F)c[nH]1
InChIInChI=1S/C18H17F2N5O2/c19-13-4-1-5-15(16(13)20)25-10-23-24-17(25)11-7-14(21-8-11)18(26)22-9-12-3-2-6-27-12/h1,4-5,7-8,10,12,21H,2-3,6,9H2,(H,22,26)/t12-/m1/s1
InChIKeyGJGNWAILRJULBJ-GFCCVEGCSA-N
MW373.36 g/mol
LogP2.45
Rot. Bonds5

About 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide

4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 135520131) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID135520131
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(-c2nncn2-c2cccc(F)c2F)c[nH]1
InChIInChI=1S/C18H17F2N5O2/c19-13-4-1-5-15(16(13)20)25-10-23-24-17(25)11-7-14(21-8-11)18(26)22-9-12-3-2-6-27-12/h1,4-5,7-8,10,12,21H,2-3,6,9H2,(H,22,26)/t12-/m1/s1
InChIKeyGJGNWAILRJULBJ-GFCCVEGCSA-N
XLogP2.45
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2,3-difluorophenyl)imidazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 11559765
5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-carboxamide
CID 135405829
1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
4-(2-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3840272
N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
CID 110486700
5-fluoro-4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 146080052
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158812
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
5-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 99599447
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 135520131) is 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1CCCO1)c1cc(-c2nncn2-c2cccc(F)c2F)c[nH]1.
What is the InChIKey of 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GJGNWAILRJULBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c19-13-4-1-5-15(16(13)20)25-10-23-24-17(25)11-7-14(21-8-11)18(26)22-9-12-3-2-6-27-12/h1,4-5,7-8,10,12,21H,2-3,6,9H2,(H,22,26)/t12-/m1/s1.
What are the key properties of 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 373.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).