2-[1-[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]cyclopentyl]acetonitrile

C23H27F3N6O2 — CID 146011850

IUPAC2-[1-[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]cyclopentyl]acetonitrile
SMILESN#CCC1(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CCCC1
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)13-31-12-14-11-15(3-4-16(14)21(31)34)29-19-18-17(5-10-28-20(18)33)32(30-19)22(8-9-27)6-1-2-7-22/h3-4,11,17-19,29-30H,1-2,5-8,10,12-13H2,(H,28,33)
InChIKeyAZZJYDWHNGLFJZ-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.49
Rot. Bonds5

About 2-[1-[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]cyclopentyl]acetonitrile

2-[1-[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]cyclopentyl]acetonitrile (PubChem CID 146011850) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[1-[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]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[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]cyclopentyl]acetonitrile
PubChem CID146011850
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name2-[1-[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]cyclopentyl]acetonitrile
SMILESN#CCC1(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CCCC1
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)13-31-12-14-11-15(3-4-16(14)21(31)34)29-19-18-17(5-10-28-20(18)33)32(30-19)22(8-9-27)6-1-2-7-22/h3-4,11,17-19,29-30H,1-2,5-8,10,12-13H2,(H,28,33)
InChIKeyAZZJYDWHNGLFJZ-UHFFFAOYSA-N
XLogP2.49
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[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]cyclopentyl]acetonitrile with MolForge

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Related Compounds

US9957264, Example 5-88
CID 146011807
US9957264, Example 5-114
CID 146011827
US9957264, Example 5-115
CID 146011828
US9957264, Example 5-151
CID 146011861
US9957264, Example 5-153
CID 146011863
US9957264, Example 5-154
CID 146011864
US9957264, Example 5-258
CID 146011943
US9957264, Example 5-259
CID 146011944
US9957264, Example 5-260
CID 146011945
US9957264, Example 20-1
CID 146012083
US9957264, Example 21-11
CID 146012106
(3S)-3-cyclopropyl-3-[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]propanenitrile
CID 136213792

Frequently Asked Questions

What is the IUPAC name of 2-[1-[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]cyclopentyl]acetonitrile?
The IUPAC name of 2-[1-[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]cyclopentyl]acetonitrile (CID 146011850) is 2-[1-[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]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[1-[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]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[1-[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]cyclopentyl]acetonitrile is N#CCC1(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CCCC1.
What is the InChIKey of 2-[1-[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]cyclopentyl]acetonitrile?
The InChIKey is AZZJYDWHNGLFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c24-23(25,26)13-31-12-14-11-15(3-4-16(14)21(31)34)29-19-18-17(5-10-28-20(18)33)32(30-19)22(8-9-27)6-1-2-7-22/h3-4,11,17-19,29-30H,1-2,5-8,10,12-13H2,(H,28,33).
What are the key properties of 2-[1-[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]cyclopentyl]acetonitrile?
2-[1-[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]cyclopentyl]acetonitrile has a molecular weight of 476.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[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]cyclopentyl]acetonitrile is sourced from PubChem (CID 146011850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).