3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate

C34H25FN6O3 — CID 171811865

IUPAC3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate
SMILESO=C(OCCCNC(=O)c1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C34H25FN6O3/c35-23-11-9-22(10-12-23)30-29(21-13-17-36-18-14-21)27-7-3-8-28(41(27)40-30)33(42)38-16-4-20-44-34(43)32-31-25(15-19-37-32)24-5-1-2-6-26(24)39-31/h1-3,5-15,17-19,39H,4,16,20H2,(H,38,42)
InChIKeyXKUDXRFZWRPRGF-UHFFFAOYSA-N
MW584.61 g/mol
LogP6.21
Rot. Bonds8

About 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate

3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 171811865) has the molecular formula C34H25FN6O3 and a molecular weight of 584.61 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID171811865
Molecular FormulaC34H25FN6O3
Molecular Weight584.61 g/mol
Exact Mass584.20
IUPAC Name3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate
SMILESO=C(OCCCNC(=O)c1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C34H25FN6O3/c35-23-11-9-22(10-12-23)30-29(21-13-17-36-18-14-21)27-7-3-8-28(41(27)40-30)33(42)38-16-4-20-44-34(43)32-31-25(15-19-37-32)24-5-1-2-6-26(24)39-31/h1-3,5-15,17-19,39H,4,16,20H2,(H,38,42)
InChIKeyXKUDXRFZWRPRGF-UHFFFAOYSA-N
XLogP6.21
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate (CID 171811865) is 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate is O=C(OCCCNC(=O)c1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is XKUDXRFZWRPRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN6O3/c35-23-11-9-22(10-12-23)30-29(21-13-17-36-18-14-21)27-7-3-8-28(41(27)40-30)33(42)38-16-4-20-44-34(43)32-31-25(15-19-37-32)24-5-1-2-6-26(24)39-31/h1-3,5-15,17-19,39H,4,16,20H2,(H,38,42).
What are the key properties of 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate?
3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 584.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl 9H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 171811865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).