1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

C25H24F4N4O4 — CID 24958730

IUPAC1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(O)CO
InChIInChI=1S/C25H24F4N4O4/c1-31(2)23(36)22-10-17(12-32(22)13-20(35)14-34)24(37,25(27,28)29)16-3-8-21-15(9-16)11-30-33(21)19-6-4-18(26)5-7-19/h3-12,20,34-35,37H,13-14H2,1-2H3
InChIKeyUPOBDBDHSLPXAN-UHFFFAOYSA-N
MW520.48 g/mol
LogP2.82
Rot. Bonds7

About 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (PubChem CID 24958730) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
PubChem CID24958730
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(O)CO
InChIInChI=1S/C25H24F4N4O4/c1-31(2)23(36)22-10-17(12-32(22)13-20(35)14-34)24(37,25(27,28)29)16-3-8-21-15(9-16)11-30-33(21)19-6-4-18(26)5-7-19/h3-12,20,34-35,37H,13-14H2,1-2H3
InChIKeyUPOBDBDHSLPXAN-UHFFFAOYSA-N
XLogP2.82
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (CID 24958730) is 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is CN(C)C(=O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The InChIKey is UPOBDBDHSLPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-31(2)23(36)22-10-17(12-32(22)13-20(35)14-34)24(37,25(27,28)29)16-3-8-21-15(9-16)11-30-33(21)19-6-4-18(26)5-7-19/h3-12,20,34-35,37H,13-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-N,N-dimethyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 24958730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).