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UJSDGMRXYFUBBD-BWTSREIZSA-N

C22H19F3N6O2 — CID 118198893

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@@H]12
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-15-3-1-14(2-4-15)30-21(32)12-5-16(13-6-27-11-28-7-13)20(29-8-12)31-9-17-18(10-31)19(17)26/h1-8,11,17-19H,9-10,26H2,(H,30,32)/t17-,18+,19?
InChIKeyUJSDGMRXYFUBBD-DFNIBXOVSA-N
MW456.43 g/mol
LogP3.08
Rot. Bonds5

About UJSDGMRXYFUBBD-BWTSREIZSA-N

UJSDGMRXYFUBBD-BWTSREIZSA-N (PubChem CID 118198893) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameUJSDGMRXYFUBBD-BWTSREIZSA-N
PubChem CID118198893
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name6-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@@H]12
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-15-3-1-14(2-4-15)30-21(32)12-5-16(13-6-27-11-28-7-13)20(29-8-12)31-9-17-18(10-31)19(17)26/h1-8,11,17-19H,9-10,26H2,(H,30,32)/t17-,18+,19?
InChIKeyUJSDGMRXYFUBBD-DFNIBXOVSA-N
XLogP3.08
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of UJSDGMRXYFUBBD-BWTSREIZSA-N?
The IUPAC name of UJSDGMRXYFUBBD-BWTSREIZSA-N (CID 118198893) is 6-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for UJSDGMRXYFUBBD-BWTSREIZSA-N?
The canonical SMILES for UJSDGMRXYFUBBD-BWTSREIZSA-N is NC1[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@@H]12.
What is the InChIKey of UJSDGMRXYFUBBD-BWTSREIZSA-N?
The InChIKey is UJSDGMRXYFUBBD-DFNIBXOVSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)33-15-3-1-14(2-4-15)30-21(32)12-5-16(13-6-27-11-28-7-13)20(29-8-12)31-9-17-18(10-31)19(17)26/h1-8,11,17-19H,9-10,26H2,(H,30,32)/t17-,18+,19?.
What are the key properties of UJSDGMRXYFUBBD-BWTSREIZSA-N?
UJSDGMRXYFUBBD-BWTSREIZSA-N has a molecular weight of 456.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for UJSDGMRXYFUBBD-BWTSREIZSA-N is sourced from PubChem (CID 118198893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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