2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C26H33F3N6O4 — CID 146011827

IUPAC2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C26H33F3N6O4/c1-16-13-17(3-4-18(16)23(37)34-11-8-25(38,14-34)26(27,28)29)32-21-20-19(5-10-31-22(20)36)35(33-21)24(7-9-30)6-2-12-39-15-24/h3-4,13,19-21,32-33,38H,2,5-8,10-12,14-15H2,1H3,(H,31,36)/t19?,20?,21?,24-,25?/m0/s1
InChIKeySLVPOMVWEICGDU-QRUZDJRHSA-N
MW550.58 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011827) has the molecular formula C26H33F3N6O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011827
Molecular FormulaC26H33F3N6O4
Molecular Weight550.58 g/mol
Exact Mass550.25
IUPAC Name2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C26H33F3N6O4/c1-16-13-17(3-4-18(16)23(37)34-11-8-25(38,14-34)26(27,28)29)32-21-20-19(5-10-31-22(20)36)35(33-21)24(7-9-30)6-2-12-39-15-24/h3-4,13,19-21,32-33,38H,2,5-8,10-12,14-15H2,1H3,(H,31,36)/t19?,20?,21?,24-,25?/m0/s1
InChIKeySLVPOMVWEICGDU-QRUZDJRHSA-N
XLogP1.66
TPSA129.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile with MolForge

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Related Compounds

US9957264, Example 5-95
CID 146011812
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 5-160
CID 146011868
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 5-258
CID 146011943
US9957264, Example 5-259
CID 146011944

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011827) is 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is Cc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is SLVPOMVWEICGDU-QRUZDJRHSA-N. The full InChI is InChI=1S/C26H33F3N6O4/c1-16-13-17(3-4-18(16)23(37)34-11-8-25(38,14-34)26(27,28)29)32-21-20-19(5-10-31-22(20)36)35(33-21)24(7-9-30)6-2-12-39-15-24/h3-4,13,19-21,32-33,38H,2,5-8,10-12,14-15H2,1H3,(H,31,36)/t19?,20?,21?,24-,25?/m0/s1.
What are the key properties of 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 550.58 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 146011827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).