2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile

C21H27F3N6O — CID 146011807

IUPAC2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
SMILESN#CCC1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)28-18-16-15(7-12-27-19(16)31)30(29-18)20(10-11-25)8-1-2-9-20/h3-6,15-18,28-29H,1-2,7-10,12,26H2,(H,27,31)
InChIKeyPLICRUHWUBSKSS-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile

2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile (PubChem CID 146011807) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
PubChem CID146011807
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
SMILESN#CCC1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)28-18-16-15(7-12-27-19(16)31)30(29-18)20(10-11-25)8-1-2-9-20/h3-6,15-18,28-29H,1-2,7-10,12,26H2,(H,27,31)
InChIKeyPLICRUHWUBSKSS-UHFFFAOYSA-N
XLogP2.54
TPSA106.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile with MolForge

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Related Compounds

US9957264, Example 5-38
CID 146011759
US9957264, Example 5-138
CID 146011850
US9957264, Example 5-146
CID 146011856
US9957264, Example 5-147
CID 146011857
US9957264, Example 5-173
CID 146011875
US9957264, Example 5-175
CID 146011876
US9957264, Example 5-176
CID 146011877
US9957264, Example 5-187
CID 146011887
US9957264, Example 5-189
CID 146011888
US9957264, Example 5-198
CID 146011895
US9957264, Example 5-205
CID 146011900
US9957264, Example 5-224
CID 146011914

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile (CID 146011807) is 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile is N#CCC1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC1.
What is the InChIKey of 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
The InChIKey is PLICRUHWUBSKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c22-21(23,24)17(26)13-3-5-14(6-4-13)28-18-16-15(7-12-27-19(16)31)30(29-18)20(10-11-25)8-1-2-9-20/h3-6,15-18,28-29H,1-2,7-10,12,26H2,(H,27,31).
What are the key properties of 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile?
2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile has a molecular weight of 436.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile is sourced from PubChem (CID 146011807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).