cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C23H27F3N6O2 — CID 138403349

IUPACcis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)C2C(=O)NCCC21
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)12-31-11-14-9-15(5-6-16(14)22(31)34)29-20-19-18(7-8-28-21(19)33)32(30-20)17-4-2-1-3-13(17)10-27/h5-6,9,13,17-20,29-30H,1-4,7-8,11-12H2,(H,28,33)/t13-,17+,18?,19?,20?/m1/s1
InChIKeyBTQPWPIQOGMECA-LLZKOOQPSA-N
MW476.50 g/mol
LogP2.35
Rot. Bonds4

About cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403349) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403349
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Namecis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)C2C(=O)NCCC21
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)12-31-11-14-9-15(5-6-16(14)22(31)34)29-20-19-18(7-8-28-21(19)33)32(30-20)17-4-2-1-3-13(17)10-27/h5-6,9,13,17-20,29-30H,1-4,7-8,11-12H2,(H,28,33)/t13-,17+,18?,19?,20?/m1/s1
InChIKeyBTQPWPIQOGMECA-LLZKOOQPSA-N
XLogP2.35
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
CID 131636184
US9957264, Example 5-88
CID 146011807
US9957264, Example 5-114
CID 146011827
US9957264, Example 5-115
CID 146011828
US9957264, Example 5-138
CID 146011850
US9957264, Example 5-151
CID 146011861
US9957264, Example 5-153
CID 146011863
US9957264, Example 5-154
CID 146011864
US9957264, Example 5-176
CID 146011877
US9957264, Example 5-258
CID 146011943
US9957264, Example 5-259
CID 146011944
US9957264, Example 5-260
CID 146011945

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403349) is cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1NC(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)C2C(=O)NCCC21.
What is the InChIKey of cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is BTQPWPIQOGMECA-LLZKOOQPSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c24-23(25,26)12-31-11-14-9-15(5-6-16(14)22(31)34)29-20-19-18(7-8-28-21(19)33)32(30-20)17-4-2-1-3-13(17)10-27/h5-6,9,13,17-20,29-30H,1-4,7-8,11-12H2,(H,28,33)/t13-,17+,18?,19?,20?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 476.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).