2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile

C22H28F4N6O — CID 146011877

IUPAC2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile
SMILESN#CC[C@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC[C@H]1F
InChIInChI=1S/C22H28F4N6O/c23-16-3-1-2-9-21(16,10-11-27)32-15-8-12-29-20(33)17(15)19(31-32)30-14-6-4-13(5-7-14)18(28)22(24,25)26/h4-7,15-19,30-31H,1-3,8-10,12,28H2,(H,29,33)/t15?,16-,17?,18?,19?,21-/m1/s1
InChIKeyHFUUHQOMVDWRAR-AARHGVRNSA-N
MW468.50 g/mol
LogP2.88
Rot. Bonds5

About 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile

2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile (PubChem CID 146011877) has the molecular formula C22H28F4N6O and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile
PubChem CID146011877
Molecular FormulaC22H28F4N6O
Molecular Weight468.50 g/mol
Exact Mass468.23
IUPAC Name2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile
SMILESN#CC[C@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC[C@H]1F
InChIInChI=1S/C22H28F4N6O/c23-16-3-1-2-9-21(16,10-11-27)32-15-8-12-29-20(33)17(15)19(31-32)30-14-6-4-13(5-7-14)18(28)22(24,25)26/h4-7,15-19,30-31H,1-3,8-10,12,28H2,(H,29,33)/t15?,16-,17?,18?,19?,21-/m1/s1
InChIKeyHFUUHQOMVDWRAR-AARHGVRNSA-N
XLogP2.88
TPSA106.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile with MolForge

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Related Compounds

US9957264, Example 5-38
CID 146011759
US9957264, Example 5-48
CID 146011768
US9957264, Example 5-85
CID 146011805
US9957264, Example 5-88
CID 146011807
US9957264, Example 5-146
CID 146011856
US9957264, Example 5-147
CID 146011857
US9957264, Example 5-153
CID 146011863
US9957264, Example 5-173
CID 146011875
US9957264, Example 5-175
CID 146011876
US9957264, Example 5-187
CID 146011887
US9957264, Example 5-189
CID 146011888
US9957264, Example 5-198
CID 146011895

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile (CID 146011877) is 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile is N#CC[C@]1(N2NC(Nc3ccc(C(N)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCC[C@H]1F.
What is the InChIKey of 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile?
The InChIKey is HFUUHQOMVDWRAR-AARHGVRNSA-N. The full InChI is InChI=1S/C22H28F4N6O/c23-16-3-1-2-9-21(16,10-11-27)32-15-8-12-29-20(33)17(15)19(31-32)30-14-6-4-13(5-7-14)18(28)22(24,25)26/h4-7,15-19,30-31H,1-3,8-10,12,28H2,(H,29,33)/t15?,16-,17?,18?,19?,21-/m1/s1.
What are the key properties of 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile?
2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile has a molecular weight of 468.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-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]-2-fluorocyclohexyl]acetonitrile is sourced from PubChem (CID 146011877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).