2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C26H35FN6O2S — CID 146011864

IUPAC2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C26H35FN6O2S/c1-17-16-18(5-6-19(17)25(35)32-12-14-36-15-13-32)30-23-22-20(7-11-29-24(22)34)33(31-23)26(9-10-28)8-3-2-4-21(26)27/h5-6,16,20-23,30-31H,2-4,7-9,11-15H2,1H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyNXZYLYKIZGIMCN-BJHFARJSSA-N
MW514.67 g/mol
LogP2.81
Rot. Bonds5

About 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 146011864) has the molecular formula C26H35FN6O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
PubChem CID146011864
Molecular FormulaC26H35FN6O2S
Molecular Weight514.67 g/mol
Exact Mass514.25
IUPAC Name2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
SMILESCc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C26H35FN6O2S/c1-17-16-18(5-6-19(17)25(35)32-12-14-36-15-13-32)30-23-22-20(7-11-29-24(22)34)33(31-23)26(9-10-28)8-3-2-4-21(26)27/h5-6,16,20-23,30-31H,2-4,7-9,11-15H2,1H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1
InChIKeyNXZYLYKIZGIMCN-BJHFARJSSA-N
XLogP2.81
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 146011864) is 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is Cc1cc(NC2NN([C@@]3(CC#N)CCCC[C@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1.
What is the InChIKey of 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
The InChIKey is NXZYLYKIZGIMCN-BJHFARJSSA-N. The full InChI is InChI=1S/C26H35FN6O2S/c1-17-16-18(5-6-19(17)25(35)32-12-14-36-15-13-32)30-23-22-20(7-11-29-24(22)34)33(31-23)26(9-10-28)8-3-2-4-21(26)27/h5-6,16,20-23,30-31H,2-4,7-9,11-15H2,1H3,(H,29,34)/t20?,21-,22?,23?,26-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?
2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 514.67 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146011864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).