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

C22H21F2N7S — CID 59589140

IUPAC5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine
SMILESFCC([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21F2N7S/c23-8-18(31-11-15(9-28-31)19-16-1-4-25-20(16)27-12-26-19)14-2-5-30(10-14)21-17(24)7-13-3-6-32-22(13)29-21/h1,4,7,9,11-12,14,18H,2-3,5-6,8,10H2,(H,25,26,27)/t14-,18?/m0/s1
InChIKeyNUZXXNIXCMKTKR-PIVQAISJSA-N
MW453.52 g/mol
LogP4.04
Rot. Bonds5

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

5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine (PubChem CID 59589140) has the molecular formula C22H21F2N7S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine
PubChem CID59589140
Molecular FormulaC22H21F2N7S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine
SMILESFCC([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21F2N7S/c23-8-18(31-11-15(9-28-31)19-16-1-4-25-20(16)27-12-26-19)14-2-5-30(10-14)21-17(24)7-13-3-6-32-22(13)29-21/h1,4,7,9,11-12,14,18H,2-3,5-6,8,10H2,(H,25,26,27)/t14-,18?/m0/s1
InChIKeyNUZXXNIXCMKTKR-PIVQAISJSA-N
XLogP4.04
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine?
The IUPAC name of 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine (CID 59589140) is 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine is FCC([C@H]1CCN(c2nc3c(cc2F)CCS3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine?
The InChIKey is NUZXXNIXCMKTKR-PIVQAISJSA-N. The full InChI is InChI=1S/C22H21F2N7S/c23-8-18(31-11-15(9-28-31)19-16-1-4-25-20(16)27-12-26-19)14-2-5-30(10-14)21-17(24)7-13-3-6-32-22(13)29-21/h1,4,7,9,11-12,14,18H,2-3,5-6,8,10H2,(H,25,26,27)/t14-,18?/m0/s1.
What are the key properties of 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine?
5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine has a molecular weight of 453.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[2,3-b]pyridine is sourced from PubChem (CID 59589140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).