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

C20H14F6N4O — CID 177050396

IUPAC3-(trifluoromethyl)-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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(31)28-14-5-7-30-16(14)10-15(29-30)11-4-6-27-17(9-11)20(24,25)26/h1-4,6,8-10,14H,5,7H2,(H,28,31)/t14-/m0/s1
InChIKeyJBTXVJMBQBXGOP-AWEZNQCLSA-N
MW440.35 g/mol
LogP4.86
Rot. Bonds3

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

3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177050396) has the molecular formula C20H14F6N4O and a molecular weight of 440.35 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177050396
Molecular FormulaC20H14F6N4O
Molecular Weight440.35 g/mol
Exact Mass440.11
IUPAC Name3-(trifluoromethyl)-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)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(31)28-14-5-7-30-16(14)10-15(29-30)11-4-6-27-17(9-11)20(24,25)26/h1-4,6,8-10,14H,5,7H2,(H,28,31)/t14-/m0/s1
InChIKeyJBTXVJMBQBXGOP-AWEZNQCLSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177050396) is 3-(trifluoromethyl)-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-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-(trifluoromethyl)-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)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is JBTXVJMBQBXGOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(31)28-14-5-7-30-16(14)10-15(29-30)11-4-6-27-17(9-11)20(24,25)26/h1-4,6,8-10,14H,5,7H2,(H,28,31)/t14-/m0/s1.
What are the key properties of 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 440.35 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).