5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine

C28H25F2N7S — CID 137032995

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1ccsc1)c1nc(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)nc23)[nH]c1C
InChIInChI=1S/C28H25F2N7S/c1-3-4-21(19-7-10-38-15-19)24-17(2)32-27(34-24)26-25-23(35-36-26)6-5-22(33-25)20-11-18(12-31-13-20)14-37-9-8-28(29,30)16-37/h3-7,10-13,15H,1,8-9,14,16H2,2H3,(H,32,34)(H,35,36)/b21-4-
InChIKeyRDSZUQHBWRTYTC-IGLQUIOVSA-N
MW529.62 g/mol
LogP6.24
Rot. Bonds7

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137032995) has the molecular formula C28H25F2N7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine
PubChem CID137032995
Molecular FormulaC28H25F2N7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1ccsc1)c1nc(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)nc23)[nH]c1C
InChIInChI=1S/C28H25F2N7S/c1-3-4-21(19-7-10-38-15-19)24-17(2)32-27(34-24)26-25-23(35-36-26)6-5-22(33-25)20-11-18(12-31-13-20)14-37-9-8-28(29,30)16-37/h3-7,10-13,15H,1,8-9,14,16H2,2H3,(H,32,34)(H,35,36)/b21-4-
InChIKeyRDSZUQHBWRTYTC-IGLQUIOVSA-N
XLogP6.24
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 137032995) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccsc1)c1nc(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)nc23)[nH]c1C.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The InChIKey is RDSZUQHBWRTYTC-IGLQUIOVSA-N. The full InChI is InChI=1S/C28H25F2N7S/c1-3-4-21(19-7-10-38-15-19)24-17(2)32-27(34-24)26-25-23(35-36-26)6-5-22(33-25)20-11-18(12-31-13-20)14-37-9-8-28(29,30)16-37/h3-7,10-13,15H,1,8-9,14,16H2,2H3,(H,32,34)(H,35,36)/b21-4-.
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 529.62 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).