4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine

C44H48FN9 — CID 118897361

IUPAC4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1.Fc1cccc(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1
InChIInChI=1S/C27H31N5.C17H17FN4/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20;18-16-3-1-2-14(21-16)12-6-9-20-17-13(12)10-15(22-17)11-4-7-19-8-5-11/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31);1-3,6,9-11,19H,4-5,7-8H2,(H,20,22)
InChIKeyHMTBNRKSFMHZCL-UHFFFAOYSA-N
MW721.93 g/mol
LogP8.71
Rot. Bonds9

About 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine

4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine (PubChem CID 118897361) has the molecular formula C44H48FN9 and a molecular weight of 721.93 g/mol. Its IUPAC name is 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
PubChem CID118897361
Molecular FormulaC44H48FN9
Molecular Weight721.93 g/mol
Exact Mass721.40
IUPAC Name4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1.Fc1cccc(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1
InChIInChI=1S/C27H31N5.C17H17FN4/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20;18-16-3-1-2-14(21-16)12-6-9-20-17-13(12)10-15(22-17)11-4-7-19-8-5-11/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31);1-3,6,9-11,19H,4-5,7-8H2,(H,20,22)
InChIKeyHMTBNRKSFMHZCL-UHFFFAOYSA-N
XLogP8.71
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The IUPAC name of 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine (CID 118897361) is 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine.
What is the SMILES notation for 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The canonical SMILES for 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1.Fc1cccc(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1.
What is the InChIKey of 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
The InChIKey is HMTBNRKSFMHZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5.C17H17FN4/c1-32-17-13-21(14-18-32)25-19-23-22(12-16-29-27(23)31-25)24-10-5-11-26(30-24)28-15-6-9-20-7-3-2-4-8-20;18-16-3-1-2-14(21-16)12-6-9-20-17-13(12)10-15(22-17)11-4-7-19-8-5-11/h2-5,7-8,10-12,16,19,21H,6,9,13-15,17-18H2,1H3,(H,28,30)(H,29,31);1-3,6,9-11,19H,4-5,7-8H2,(H,20,22).
What are the key properties of 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine?
4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine has a molecular weight of 721.93 g/mol, XLogP of 8.71, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-pyridinyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine;6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-phenylpropyl)pyridin-2-amine is sourced from PubChem (CID 118897361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).