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

C24H25FN8O2S — CID 59589247

IUPAC(3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C24H25FN8O2S/c1-2-11-36(34,35)21-4-3-19(25)24(31-21)32-10-7-16(13-32)20(5-8-26)33-14-17(12-30-33)22-18-6-9-27-23(18)29-15-28-22/h3-4,6,9,12,14-16,20H,2,5,7,10-11,13H2,1H3,(H,27,28,29)/t16-,20-/m0/s1
InChIKeyHBEFHMWXDUNBSO-JXFKEZNVSA-N
MW508.58 g/mol
LogP3.52
Rot. Bonds8

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

(3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589247) has the molecular formula C24H25FN8O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-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-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID59589247
Molecular FormulaC24H25FN8O2S
Molecular Weight508.58 g/mol
Exact Mass508.18
IUPAC Name(3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1
InChIInChI=1S/C24H25FN8O2S/c1-2-11-36(34,35)21-4-3-19(25)24(31-21)32-10-7-16(13-32)20(5-8-26)33-14-17(12-30-33)22-18-6-9-27-23(18)29-15-28-22/h3-4,6,9,12,14-16,20H,2,5,7,10-11,13H2,1H3,(H,27,28,29)/t16-,20-/m0/s1
InChIKeyHBEFHMWXDUNBSO-JXFKEZNVSA-N
XLogP3.52
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-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-(3-fluoro-6-propylsulfonyl-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-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589247) is (3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-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-(3-fluoro-6-propylsulfonyl-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-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CCCS(=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-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is HBEFHMWXDUNBSO-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H25FN8O2S/c1-2-11-36(34,35)21-4-3-19(25)24(31-21)32-10-7-16(13-32)20(5-8-26)33-14-17(12-30-33)22-18-6-9-27-23(18)29-15-28-22/h3-4,6,9,12,14-16,20H,2,5,7,10-11,13H2,1H3,(H,27,28,29)/t16-,20-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 508.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(3-fluoro-6-propylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).