1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C26H23F3N4O2 — CID 66719139

IUPAC1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCC2CN3C[C@H]2CO3)c1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)22-3-1-17(2-4-22)18-7-9-32(25(34)12-18)23-5-6-24-20(11-23)13-30-33(24)10-8-19-14-31-15-21(19)16-35-31/h1-7,9,11-13,19,21H,8,10,14-16H2/t19?,21-/m0/s1
InChIKeyMKIHBAZBKJAIHP-QWAKEFERSA-N
MW480.49 g/mol
LogP4.76
Rot. Bonds5

About 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 66719139) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID66719139
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCC2CN3C[C@H]2CO3)c1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)22-3-1-17(2-4-22)18-7-9-32(25(34)12-18)23-5-6-24-20(11-23)13-30-33(24)10-8-19-14-31-15-21(19)16-35-31/h1-7,9,11-13,19,21H,8,10,14-16H2/t19?,21-/m0/s1
InChIKeyMKIHBAZBKJAIHP-QWAKEFERSA-N
XLogP4.76
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 66719139) is 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCC2CN3C[C@H]2CO3)c1.
What is the InChIKey of 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is MKIHBAZBKJAIHP-QWAKEFERSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c27-26(28,29)22-3-1-17(2-4-22)18-7-9-32(25(34)12-18)23-5-6-24-20(11-23)13-30-33(24)10-8-19-14-31-15-21(19)16-35-31/h1-7,9,11-13,19,21H,8,10,14-16H2/t19?,21-/m0/s1.
What are the key properties of 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 480.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(4S)-2-oxa-1-azabicyclo[2.2.1]heptan-5-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 66719139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).