(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C23H21FN8S — CID 59589289

IUPAC(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@@H]([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H21FN8S/c24-18-9-14-4-8-33-23(14)30-22(18)31-7-3-15(11-31)19(1-5-25)32-12-16(10-29-32)20-17-2-6-26-21(17)28-13-27-20/h2,6,9-10,12-13,15,19H,1,3-4,7-8,11H2,(H,26,27,28)/t15-,19-/m0/s1
InChIKeyKKTXGNLZUWKUSV-KXBFYZLASA-N
MW460.54 g/mol
LogP3.98
Rot. Bonds5

About (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 59589289) has the molecular formula C23H21FN8S and a molecular weight of 460.54 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)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-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID59589289
Molecular FormulaC23H21FN8S
Molecular Weight460.54 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@@H]([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H21FN8S/c24-18-9-14-4-8-33-23(14)30-22(18)31-7-3-15(11-31)19(1-5-25)32-12-16(10-29-32)20-17-2-6-26-21(17)28-13-27-20/h2,6,9-10,12-13,15,19H,1,3-4,7-8,11H2,(H,26,27,28)/t15-,19-/m0/s1
InChIKeyKKTXGNLZUWKUSV-KXBFYZLASA-N
XLogP3.98
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)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-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)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-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 59589289) is (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)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-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)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-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CC[C@@H]([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is KKTXGNLZUWKUSV-KXBFYZLASA-N. The full InChI is InChI=1S/C23H21FN8S/c24-18-9-14-4-8-33-23(14)30-22(18)31-7-3-15(11-31)19(1-5-25)32-12-16(10-29-32)20-17-2-6-26-21(17)28-13-27-20/h2,6,9-10,12-13,15,19H,1,3-4,7-8,11H2,(H,26,27,28)/t15-,19-/m0/s1.
What are the key properties of (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 460.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59589289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).