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

C22H18F4N4O — CID 177050590

IUPAC3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESO=C(N[C@H]1CCc2nn(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(F)cc(C2CC2)c1
InChIInChI=1S/C22H18F4N4O/c23-15-8-13(12-1-2-12)7-14(9-15)21(31)28-18-3-4-19-17(18)11-30(29-19)16-5-6-27-20(10-16)22(24,25)26/h5-12,18H,1-4H2,(H,28,31)/t18-/m0/s1
InChIKeySSXLXVCXCVGKST-SFHVURJKSA-N
MW430.41 g/mol
LogP4.72
Rot. Bonds4

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

3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (PubChem CID 177050590) 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-cyclopenta[c]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
PubChem CID177050590
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-cyclopenta[c]pyrazol-4-yl]benzamide
SMILESO=C(N[C@H]1CCc2nn(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(F)cc(C2CC2)c1
InChIInChI=1S/C22H18F4N4O/c23-15-8-13(12-1-2-12)7-14(9-15)21(31)28-18-3-4-19-17(18)11-30(29-19)16-5-6-27-20(10-16)22(24,25)26/h5-12,18H,1-4H2,(H,28,31)/t18-/m0/s1
InChIKeySSXLXVCXCVGKST-SFHVURJKSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
N-(4-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 52942123
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 122183740
1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethyl)amino)(pyridin-4-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665438
(+)-N-(5-(1-amino-3-cyclopropyl-1-(2-methylpyridin-4-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665585
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665627

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The IUPAC name of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide (CID 177050590) is 3-cyclopropyl-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-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide is O=C(N[C@H]1CCc2nn(-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-cyclopenta[c]pyrazol-4-yl]benzamide?
The InChIKey is SSXLXVCXCVGKST-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-15-8-13(12-1-2-12)7-14(9-15)21(31)28-18-3-4-19-17(18)11-30(29-19)16-5-6-27-20(10-16)22(24,25)26/h5-12,18H,1-4H2,(H,28,31)/t18-/m0/s1.
What are the key properties of 3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide?
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide has a molecular weight of 430.41 g/mol, XLogP of 4.72, 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-cyclopenta[c]pyrazol-4-yl]benzamide is sourced from PubChem (CID 177050590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).