3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide

C22H20F4N4O2 — CID 177296222

IUPAC3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCC(C)(O)c1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H20F4N4O2/c1-21(2,32)14-7-13(8-15(23)10-14)20(31)28-16-4-6-30-18(16)11-17(29-30)12-3-5-27-19(9-12)22(24,25)26/h3,5,7-11,16,32H,4,6H2,1-2H3,(H,28,31)/t16-/m0/s1
InChIKeyJBCWSCZXTPUNTC-INIZCTEOSA-N
MW448.42 g/mol
LogP4.21
Rot. Bonds4

About 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide

3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177296222) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177296222
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESCC(C)(O)c1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H20F4N4O2/c1-21(2,32)14-7-13(8-15(23)10-14)20(31)28-16-4-6-30-18(16)11-17(29-30)12-3-5-27-19(9-12)22(24,25)26/h3,5,7-11,16,32H,4,6H2,1-2H3,(H,28,31)/t16-/m0/s1
InChIKeyJBCWSCZXTPUNTC-INIZCTEOSA-N
XLogP4.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177296222) is 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is CC(C)(O)c1cc(F)cc(C(=O)N[C@H]2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is JBCWSCZXTPUNTC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-21(2,32)14-7-13(8-15(23)10-14)20(31)28-16-4-6-30-18(16)11-17(29-30)12-3-5-27-19(9-12)22(24,25)26/h3,5,7-11,16,32H,4,6H2,1-2H3,(H,28,31)/t16-/m0/s1.
What are the key properties of 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 448.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177296222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).