2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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

C24H32F4N6O — CID 146011875

IUPAC2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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
SMILESCCNC(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C24H32F4N6O/c1-2-30-20(24(26,27)28)15-6-8-16(9-7-15)32-21-19-17(10-14-31-22(19)35)34(33-21)23(12-13-29)11-4-3-5-18(23)25/h6-9,17-21,30,32-33H,2-5,10-12,14H2,1H3,(H,31,35)/t17?,18-,19?,20?,21?,23-/m1/s1
InChIKeyXRSOVWOUPMMYLI-NFXIAFQKSA-N
MW496.55 g/mol
LogP3.53
Rot. Bonds7

About 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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-(ethylamino)-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 146011875) has the molecular formula C24H32F4N6O and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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-(ethylamino)-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 CID146011875
Molecular FormulaC24H32F4N6O
Molecular Weight496.55 g/mol
Exact Mass496.26
IUPAC Name2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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
SMILESCCNC(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F
InChIInChI=1S/C24H32F4N6O/c1-2-30-20(24(26,27)28)15-6-8-16(9-7-15)32-21-19-17(10-14-31-22(19)35)34(33-21)23(12-13-29)11-4-3-5-18(23)25/h6-9,17-21,30,32-33H,2-5,10-12,14H2,1H3,(H,31,35)/t17?,18-,19?,20?,21?,23-/m1/s1
InChIKeyXRSOVWOUPMMYLI-NFXIAFQKSA-N
XLogP3.53
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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-(ethylamino)-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 146011875) is 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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 CCNC(c1ccc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)cc1)C(F)(F)F.
What is the InChIKey of 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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 XRSOVWOUPMMYLI-NFXIAFQKSA-N. The full InChI is InChI=1S/C24H32F4N6O/c1-2-30-20(24(26,27)28)15-6-8-16(9-7-15)32-21-19-17(10-14-31-22(19)35)34(33-21)23(12-13-29)11-4-3-5-18(23)25/h6-9,17-21,30,32-33H,2-5,10-12,14H2,1H3,(H,31,35)/t17?,18-,19?,20?,21?,23-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-[3-[4-[1-(ethylamino)-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-(ethylamino)-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 496.55 g/mol, XLogP of 3.53, 7 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-(ethylamino)-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 146011875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).