1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one

C28H30FN3O2 — CID 173382173

IUPAC1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one
SMILESCCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1N1CCC1=O
InChIInChI=1S/C28H30FN3O2/c1-3-21-16-25-20(18-30-32(25)23-11-9-22(29)10-12-23)17-28(21,2)26(33)13-8-19-6-4-5-7-24(19)31-15-14-27(31)34/h4-7,9-12,16,18,26,33H,3,8,13-15,17H2,1-2H3/t26-,28?/m0/s1
InChIKeyWPNRZQGXXXAYPJ-QODXOHEASA-N
MW459.57 g/mol
LogP5.10
Rot. Bonds7

About 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one

1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one (PubChem CID 173382173) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one
PubChem CID173382173
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one
SMILESCCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1N1CCC1=O
InChIInChI=1S/C28H30FN3O2/c1-3-21-16-25-20(18-30-32(25)23-11-9-22(29)10-12-23)17-28(21,2)26(33)13-8-19-6-4-5-7-24(19)31-15-14-27(31)34/h4-7,9-12,16,18,26,33H,3,8,13-15,17H2,1-2H3/t26-,28?/m0/s1
InChIKeyWPNRZQGXXXAYPJ-QODXOHEASA-N
XLogP5.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one?
The IUPAC name of 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one (CID 173382173) is 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one is CCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)[C@@H](O)CCc1ccccc1N1CCC1=O.
What is the InChIKey of 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one?
The InChIKey is WPNRZQGXXXAYPJ-QODXOHEASA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-3-21-16-25-20(18-30-32(25)23-11-9-22(29)10-12-23)17-28(21,2)26(33)13-8-19-6-4-5-7-24(19)31-15-14-27(31)34/h4-7,9-12,16,18,26,33H,3,8,13-15,17H2,1-2H3/t26-,28?/m0/s1.
What are the key properties of 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one?
1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one has a molecular weight of 459.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-[6-ethyl-1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]-3-hydroxypropyl]phenyl]azetidin-2-one is sourced from PubChem (CID 173382173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).