(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C23H30FN5S — CID 145005666

IUPAC(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC/C=C\C(S)=C(\F)CC.CC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1
InChIInChI=1S/C16H19N5.C7H11FS/c1-11-6-12(7-17-11)10-21-5-4-15-16(21)3-2-14(20-15)13-8-18-19-9-13;1-3-5-7(9)6(8)4-2/h2-5,8-9,11-12,17H,6-7,10H2,1H3,(H,18,19);3,5,9H,4H2,1-2H3/b;5-3-,7-6-
InChIKeyROLUEOXGWQJHPD-CUBYKCRCSA-N
MW427.59 g/mol
LogP5.51
Rot. Bonds5

About (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 145005666) has the molecular formula C23H30FN5S and a molecular weight of 427.59 g/mol. Its IUPAC name is (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID145005666
Molecular FormulaC23H30FN5S
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Name(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC/C=C\C(S)=C(\F)CC.CC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1
InChIInChI=1S/C16H19N5.C7H11FS/c1-11-6-12(7-17-11)10-21-5-4-15-16(21)3-2-14(20-15)13-8-18-19-9-13;1-3-5-7(9)6(8)4-2/h2-5,8-9,11-12,17H,6-7,10H2,1H3,(H,18,19);3,5,9H,4H2,1-2H3/b;5-3-,7-6-
InChIKeyROLUEOXGWQJHPD-CUBYKCRCSA-N
XLogP5.51
TPSA58.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 145005666) is (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is C/C=C\C(S)=C(\F)CC.CC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1.
What is the InChIKey of (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is ROLUEOXGWQJHPD-CUBYKCRCSA-N. The full InChI is InChI=1S/C16H19N5.C7H11FS/c1-11-6-12(7-17-11)10-21-5-4-15-16(21)3-2-14(20-15)13-8-18-19-9-13;1-3-5-7(9)6(8)4-2/h2-5,8-9,11-12,17H,6-7,10H2,1H3,(H,18,19);3,5,9H,4H2,1-2H3/b;5-3-,7-6-.
What are the key properties of (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 427.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 145005666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).