1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C21H23F2N5O2S — CID 172571952

IUPAC1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CCCF)C1
InChIInChI=1S/C21H23F2N5O2S/c1-3-19(29)28-11-15(23)17(12-28)30-20-14-5-8-27(7-4-6-22)16(14)9-18(25-20)26-21-24-10-13(2)31-21/h3,5,8-10,15,17H,1,4,6-7,11-12H2,2H3,(H,24,25,26)/t15-,17+/m0/s1
InChIKeyVPZRUBGORKLXTL-DOTOQJQBSA-N
MW447.51 g/mol
LogP4.02
Rot. Bonds8

About 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172571952) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172571952
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](F)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CCCF)C1
InChIInChI=1S/C21H23F2N5O2S/c1-3-19(29)28-11-15(23)17(12-28)30-20-14-5-8-27(7-4-6-22)16(14)9-18(25-20)26-21-24-10-13(2)31-21/h3,5,8-10,15,17H,1,4,6-7,11-12H2,2H3,(H,24,25,26)/t15-,17+/m0/s1
InChIKeyVPZRUBGORKLXTL-DOTOQJQBSA-N
XLogP4.02
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 172571952) is 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](F)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CCCF)C1.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VPZRUBGORKLXTL-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-3-19(29)28-11-15(23)17(12-28)30-20-14-5-8-27(7-4-6-22)16(14)9-18(25-20)26-21-24-10-13(2)31-21/h3,5,8-10,15,17H,1,4,6-7,11-12H2,2H3,(H,24,25,26)/t15-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 447.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-4-[1-(3-fluoropropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).