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

C22H18F4N4O — CID 177296171

IUPAC3-cyclopropyl-5-fluoro-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(C2CC2)c1
InChIInChI=1S/C22H18F4N4O/c23-16-8-14(12-1-2-12)7-15(9-16)21(31)28-17-4-6-30-19(17)11-18(29-30)13-3-5-27-20(10-13)22(24,25)26/h3,5,7-12,17H,1-2,4,6H2,(H,28,31)/t17-/m0/s1
InChIKeyVZZIXIFLANDAIA-KRWDZBQOSA-N
MW430.41 g/mol
LogP4.86
Rot. Bonds4

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

3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (PubChem CID 177296171) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
PubChem CID177296171
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name3-cyclopropyl-5-fluoro-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(C2CC2)c1
InChIInChI=1S/C22H18F4N4O/c23-16-8-14(12-1-2-12)7-15(9-16)21(31)28-17-4-6-30-19(17)11-18(29-30)13-3-5-27-20(10-13)22(24,25)26/h3,5,7-12,17H,1-2,4,6H2,(H,28,31)/t17-/m0/s1
InChIKeyVZZIXIFLANDAIA-KRWDZBQOSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
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-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The IUPAC name of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide (CID 177296171) is 3-cyclopropyl-5-fluoro-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-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyclopropyl-5-fluoro-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(C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
The InChIKey is VZZIXIFLANDAIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-16-8-14(12-1-2-12)7-15(9-16)21(31)28-17-4-6-30-19(17)11-18(29-30)13-3-5-27-20(10-13)22(24,25)26/h3,5,7-12,17H,1-2,4,6H2,(H,28,31)/t17-/m0/s1.
What are the key properties of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide?
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide has a molecular weight of 430.41 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177296171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).