3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide

C23H27F3N4O2 — CID 159536228

IUPAC3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESC=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F
InChIInChI=1S/C23H27F3N4O2/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32)/t17-,18+,19?
InChIKeyZJHPCAUAFXZKCF-DFNIBXOVSA-N
MW448.49 g/mol
LogP4.45
Rot. Bonds6

About 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide

3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide (PubChem CID 159536228) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide
PubChem CID159536228
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESC=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F
InChIInChI=1S/C23H27F3N4O2/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32)/t17-,18+,19?
InChIKeyZJHPCAUAFXZKCF-DFNIBXOVSA-N
XLogP4.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide (CID 159536228) is 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide is C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F.
What is the InChIKey of 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The InChIKey is ZJHPCAUAFXZKCF-DFNIBXOVSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32)/t17-,18+,19?.
What are the key properties of 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide has a molecular weight of 448.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide is sourced from PubChem (CID 159536228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).