(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C22H20F2N8S — CID 59589136

IUPAC(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c(F)cc1F
InChIInChI=1S/C22H20F2N8S/c1-33-22-17(24)8-16(23)21(30-22)31-7-4-13(10-31)18(2-5-25)32-11-14(9-29-32)19-15-3-6-26-20(15)28-12-27-19/h3,6,8-9,11-13,18H,2,4,7,10H2,1H3,(H,26,27,28)/t13-,18-/m0/s1
InChIKeyLLDIOYKDWSDNRD-UGSOOPFHSA-N
MW466.52 g/mol
LogP4.20
Rot. Bonds6

About (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589136) has the molecular formula C22H20F2N8S and a molecular weight of 466.52 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-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-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID59589136
Molecular FormulaC22H20F2N8S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c(F)cc1F
InChIInChI=1S/C22H20F2N8S/c1-33-22-17(24)8-16(23)21(30-22)31-7-4-13(10-31)18(2-5-25)32-11-14(9-29-32)19-15-3-6-26-20(15)28-12-27-19/h3,6,8-9,11-13,18H,2,4,7,10H2,1H3,(H,26,27,28)/t13-,18-/m0/s1
InChIKeyLLDIOYKDWSDNRD-UGSOOPFHSA-N
XLogP4.20
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-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-(3,5-difluoro-6-methylsulfanyl-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-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589136) is (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-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-(3,5-difluoro-6-methylsulfanyl-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-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c(F)cc1F.
What is the InChIKey of (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is LLDIOYKDWSDNRD-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H20F2N8S/c1-33-22-17(24)8-16(23)21(30-22)31-7-4-13(10-31)18(2-5-25)32-11-14(9-29-32)19-15-3-6-26-20(15)28-12-27-19/h3,6,8-9,11-13,18H,2,4,7,10H2,1H3,(H,26,27,28)/t13-,18-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 466.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).