3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

C21H18F4N4O — CID 177050983

IUPAC3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCCc1cc(F)cc(C(=O)N[C@H]2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C21H18F4N4O/c1-2-12-7-13(9-14(22)8-12)20(30)27-17-3-4-18-16(17)11-29(28-18)15-5-6-26-19(10-15)21(23,24)25/h5-11,17H,2-4H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyFKQRLEOYYURTDV-KRWDZBQOSA-N
MW418.39 g/mol
LogP4.40
Rot. Bonds4

About 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide

3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (PubChem CID 177050983) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
PubChem CID177050983
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESCCc1cc(F)cc(C(=O)N[C@H]2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C21H18F4N4O/c1-2-12-7-13(9-14(22)8-12)20(30)27-17-3-4-18-16(17)11-29(28-18)15-5-6-26-19(10-15)21(23,24)25/h5-11,17H,2-4H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyFKQRLEOYYURTDV-KRWDZBQOSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The IUPAC name of 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (CID 177050983) is 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is CCc1cc(F)cc(C(=O)N[C@H]2CCc3nn(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The InChIKey is FKQRLEOYYURTDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F4N4O/c1-2-12-7-13(9-14(22)8-12)20(30)27-17-3-4-18-16(17)11-29(28-18)15-5-6-26-19(10-15)21(23,24)25/h5-11,17H,2-4H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide has a molecular weight of 418.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).