2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile

C21H17FN8S — CID 59589137

IUPAC2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
SMILESN#Cc1csc(N2CC[C@H](C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
InChIInChI=1S/C21H17FN8S/c22-5-18(13-2-4-29(9-13)21-17(7-24)14(6-23)11-31-21)30-10-15(8-28-30)19-16-1-3-25-20(16)27-12-26-19/h1,3,8,10-13,18H,2,4-5,9H2,(H,25,26,27)/t13-,18?/m0/s1
InChIKeyKIHLJOWZBITKOC-FVRDMJKUSA-N
MW432.49 g/mol
LogP3.66
Rot. Bonds5

About 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile

2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile (PubChem CID 59589137) has the molecular formula C21H17FN8S and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
PubChem CID59589137
Molecular FormulaC21H17FN8S
Molecular Weight432.49 g/mol
Exact Mass432.13
IUPAC Name2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
SMILESN#Cc1csc(N2CC[C@H](C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
InChIInChI=1S/C21H17FN8S/c22-5-18(13-2-4-29(9-13)21-17(7-24)14(6-23)11-31-21)30-10-15(8-28-30)19-16-1-3-25-20(16)27-12-26-19/h1,3,8,10-13,18H,2,4-5,9H2,(H,25,26,27)/t13-,18?/m0/s1
InChIKeyKIHLJOWZBITKOC-FVRDMJKUSA-N
XLogP3.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile?
The IUPAC name of 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile (CID 59589137) is 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile.
What is the SMILES notation for 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile?
The canonical SMILES for 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile is N#Cc1csc(N2CC[C@H](C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.
What is the InChIKey of 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile?
The InChIKey is KIHLJOWZBITKOC-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H17FN8S/c22-5-18(13-2-4-29(9-13)21-17(7-24)14(6-23)11-31-21)30-10-15(8-28-30)19-16-1-3-25-20(16)27-12-26-19/h1,3,8,10-13,18H,2,4-5,9H2,(H,25,26,27)/t13-,18?/m0/s1.
What are the key properties of 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile?
2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile has a molecular weight of 432.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile is sourced from PubChem (CID 59589137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).