1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile

C23H20F4N4O3 — CID 71089775

IUPAC1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile
SMILESN#CC1=CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)CN1CC(O)CO
InChIInChI=1S/C23H20F4N4O3/c24-17-2-4-18(5-3-17)31-21-6-1-15(7-14(21)10-29-31)22(34,23(25,26)27)16-8-19(9-28)30(11-16)12-20(33)13-32/h1-8,10,16,20,32-34H,11-13H2
InChIKeyLGUQVBPOWOCOOL-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.61
Rot. Bonds6

About 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile

1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile (PubChem CID 71089775) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile
PubChem CID71089775
Molecular FormulaC23H20F4N4O3
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Name1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile
SMILESN#CC1=CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)CN1CC(O)CO
InChIInChI=1S/C23H20F4N4O3/c24-17-2-4-18(5-3-17)31-21-6-1-15(7-14(21)10-29-31)22(34,23(25,26)27)16-8-19(9-28)30(11-16)12-20(33)13-32/h1-8,10,16,20,32-34H,11-13H2
InChIKeyLGUQVBPOWOCOOL-UHFFFAOYSA-N
XLogP2.61
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.61
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)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile (CID 71089775) is 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile is N#CC1=CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)CN1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile?
The InChIKey is LGUQVBPOWOCOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c24-17-2-4-18(5-3-17)31-21-6-1-15(7-14(21)10-29-31)22(34,23(25,26)27)16-8-19(9-28)30(11-16)12-20(33)13-32/h1-8,10,16,20,32-34H,11-13H2.
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile?
1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile has a molecular weight of 476.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carbonitrile is sourced from PubChem (CID 71089775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).