2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile

C25H33FN6O3S — CID 146011947

IUPAC2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCOC[C@@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C25H33FN6O3S/c1-16-14-17(2-3-18(16)24(34)31-9-12-36-13-10-31)29-22-21-19(4-8-28-23(21)33)32(30-22)25(5-7-27)6-11-35-15-20(25)26/h2-3,14,19-22,29-30H,4-6,8-13,15H2,1H3,(H,28,33)/t19?,20-,21?,22?,25+/m0/s1
InChIKeySVFVBGZGRZDYPJ-KWKQDYBUSA-N
MW516.64 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile

2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile (PubChem CID 146011947) has the molecular formula C25H33FN6O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile
PubChem CID146011947
Molecular FormulaC25H33FN6O3S
Molecular Weight516.64 g/mol
Exact Mass516.23
IUPAC Name2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCOC[C@@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C25H33FN6O3S/c1-16-14-17(2-3-18(16)24(34)31-9-12-36-13-10-31)29-22-21-19(4-8-28-23(21)33)32(30-22)25(5-7-27)6-11-35-15-20(25)26/h2-3,14,19-22,29-30H,4-6,8-13,15H2,1H3,(H,28,33)/t19?,20-,21?,22?,25+/m0/s1
InChIKeySVFVBGZGRZDYPJ-KWKQDYBUSA-N
XLogP1.66
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile?
The IUPAC name of 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile (CID 146011947) is 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile is Cc1cc(NC2NN([C@]3(CC#N)CCOC[C@@H]3F)C3CCNC(=O)C23)ccc1C(=O)N1CCSCC1.
What is the InChIKey of 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile?
The InChIKey is SVFVBGZGRZDYPJ-KWKQDYBUSA-N. The full InChI is InChI=1S/C25H33FN6O3S/c1-16-14-17(2-3-18(16)24(34)31-9-12-36-13-10-31)29-22-21-19(4-8-28-23(21)33)32(30-22)25(5-7-27)6-11-35-15-20(25)26/h2-3,14,19-22,29-30H,4-6,8-13,15H2,1H3,(H,28,33)/t19?,20-,21?,22?,25+/m0/s1.
What are the key properties of 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile?
2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile has a molecular weight of 516.64 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-fluoro-4-[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]oxan-4-yl]acetonitrile is sourced from PubChem (CID 146011947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).