[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol

C21H25FN4OS — CID 130335785

IUPAC[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol
SMILESCSc1ccc(C(O)c2c(C(C)C)n(C/C(F)=C/CN)c3cccnc23)cn1
InChIInChI=1S/C21H25FN4OS/c1-13(2)20-18(21(27)14-6-7-17(28-3)25-11-14)19-16(5-4-10-24-19)26(20)12-15(22)8-9-23/h4-8,10-11,13,21,27H,9,12,23H2,1-3H3/b15-8-
InChIKeyKZPDQCQFZHASMO-NVNXTCNLSA-N
MW400.52 g/mol
LogP4.17
Rot. Bonds7

About [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol

[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol (PubChem CID 130335785) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol.

Molecular Properties

Compound Name[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol
PubChem CID130335785
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol
SMILESCSc1ccc(C(O)c2c(C(C)C)n(C/C(F)=C/CN)c3cccnc23)cn1
InChIInChI=1S/C21H25FN4OS/c1-13(2)20-18(21(27)14-6-7-17(28-3)25-11-14)19-16(5-4-10-24-19)26(20)12-15(22)8-9-23/h4-8,10-11,13,21,27H,9,12,23H2,1-3H3/b15-8-
InChIKeyKZPDQCQFZHASMO-NVNXTCNLSA-N
XLogP4.17
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol?
The IUPAC name of [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol (CID 130335785) is [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol.
What is the SMILES notation for [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol?
The canonical SMILES for [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol is CSc1ccc(C(O)c2c(C(C)C)n(C/C(F)=C/CN)c3cccnc23)cn1.
What is the InChIKey of [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol?
The InChIKey is KZPDQCQFZHASMO-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-13(2)20-18(21(27)14-6-7-17(28-3)25-11-14)19-16(5-4-10-24-19)26(20)12-15(22)8-9-23/h4-8,10-11,13,21,27H,9,12,23H2,1-3H3/b15-8-.
What are the key properties of [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol?
[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol has a molecular weight of 400.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl]-(6-methylsulfanyl-3-pyridinyl)methanol is sourced from PubChem (CID 130335785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).