(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C23H23FN8O2S — CID 59589134

IUPAC(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C23H23FN8O2S/c1-2-35(33,34)20-4-3-18(24)23(30-20)31-10-7-15(12-31)19(5-8-25)32-13-16(11-29-32)21-17-6-9-26-22(17)28-14-27-21/h3-4,6,9,11,13-15,19H,2,5,7,10,12H2,1H3,(H,26,27,28)/t15-,19-/m0/s1
InChIKeyALRWBGCFSGJTNI-KXBFYZLASA-N
MW494.56 g/mol
LogP3.13
Rot. Bonds7

About (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589134) has the molecular formula C23H23FN8O2S and a molecular weight of 494.56 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID59589134
Molecular FormulaC23H23FN8O2S
Molecular Weight494.56 g/mol
Exact Mass494.16
IUPAC Name(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C23H23FN8O2S/c1-2-35(33,34)20-4-3-18(24)23(30-20)31-10-7-15(12-31)19(5-8-25)32-13-16(11-29-32)21-17-6-9-26-22(17)28-14-27-21/h3-4,6,9,11,13-15,19H,2,5,7,10,12H2,1H3,(H,26,27,28)/t15-,19-/m0/s1
InChIKeyALRWBGCFSGJTNI-KXBFYZLASA-N
XLogP3.13
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589134) is (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.
What is the InChIKey of (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is ALRWBGCFSGJTNI-KXBFYZLASA-N. The full InChI is InChI=1S/C23H23FN8O2S/c1-2-35(33,34)20-4-3-18(24)23(30-20)31-10-7-15(12-31)19(5-8-25)32-13-16(11-29-32)21-17-6-9-26-22(17)28-14-27-21/h3-4,6,9,11,13-15,19H,2,5,7,10,12H2,1H3,(H,26,27,28)/t15-,19-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 494.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).