4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide

C21H21F3N6O3 — CID 155082304

IUPAC4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)cn2C)ccc1F
InChIInChI=1S/C21H21F3N6O3/c1-11-5-13(3-4-14(11)22)26-18(32)15-6-12(8-30(15)2)17(31)19(33)27-20(9-21(23,24)10-20)16-7-25-29-28-16/h3-8,17,31H,9-10H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyGGVKMNNTMWEISU-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.32
Rot. Bonds6

About 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide

4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 155082304) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID155082304
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)cn2C)ccc1F
InChIInChI=1S/C21H21F3N6O3/c1-11-5-13(3-4-14(11)22)26-18(32)15-6-12(8-30(15)2)17(31)19(33)27-20(9-21(23,24)10-20)16-7-25-29-28-16/h3-8,17,31H,9-10H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyGGVKMNNTMWEISU-UHFFFAOYSA-N
XLogP2.32
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (CID 155082304) is 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(C(O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)cn2C)ccc1F.
What is the InChIKey of 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is GGVKMNNTMWEISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-11-5-13(3-4-14(11)22)26-18(32)15-6-12(8-30(15)2)17(31)19(33)27-20(9-21(23,24)10-20)16-7-25-29-28-16/h3-8,17,31H,9-10H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29).
What are the key properties of 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).