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

C19H13F5N4O — CID 177050087

IUPAC3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESO=C(N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(F)cc(F)c1
InChIInChI=1S/C19H13F5N4O/c20-12-5-11(6-13(21)8-12)18(29)26-14-2-4-28-16(14)9-15(27-28)10-1-3-25-17(7-10)19(22,23)24/h1,3,5-9,14H,2,4H2,(H,26,29)/t14-/m0/s1
InChIKeyVUAMBUMAUTYHCL-AWEZNQCLSA-N
MW408.33 g/mol
LogP4.12
Rot. Bonds3

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

3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050087) has the molecular formula C19H13F5N4O and a molecular weight of 408.33 g/mol. Its IUPAC name is 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050087
Molecular FormulaC19H13F5N4O
Molecular Weight408.33 g/mol
Exact Mass408.10
IUPAC Name3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
SMILESO=C(N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(F)cc(F)c1
InChIInChI=1S/C19H13F5N4O/c20-12-5-11(6-13(21)8-12)18(29)26-14-2-4-28-16(14)9-15(27-28)10-1-3-25-17(7-10)19(22,23)24/h1,3,5-9,14H,2,4H2,(H,26,29)/t14-/m0/s1
InChIKeyVUAMBUMAUTYHCL-AWEZNQCLSA-N
XLogP4.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177050087) is 3,5-difluoro-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 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is O=C(N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is VUAMBUMAUTYHCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13F5N4O/c20-12-5-11(6-13(21)8-12)18(29)26-14-2-4-28-16(14)9-15(27-28)10-1-3-25-17(7-10)19(22,23)24/h1,3,5-9,14H,2,4H2,(H,26,29)/t14-/m0/s1.
What are the key properties of 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 408.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).