N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

C30H27FN8O2 — CID 24829969

IUPACN-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCOc1ccc(C2(c3nnc4ncc(-c5ccc(C(=O)NC6CCN(c7cccc(F)n7)C6)cc5)nn34)CC2)cc1
InChIInChI=1S/C30H27FN8O2/c1-41-23-11-9-21(10-12-23)30(14-15-30)28-35-36-29-32-17-24(37-39(28)29)19-5-7-20(8-6-19)27(40)33-22-13-16-38(18-22)26-4-2-3-25(31)34-26/h2-12,17,22H,13-16,18H2,1H3,(H,33,40)
InChIKeyIPGRWASDKWYHJU-UHFFFAOYSA-N
MW550.60 g/mol
LogP3.82
Rot. Bonds7

About N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (PubChem CID 24829969) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
PubChem CID24829969
Molecular FormulaC30H27FN8O2
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC NameN-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCOc1ccc(C2(c3nnc4ncc(-c5ccc(C(=O)NC6CCN(c7cccc(F)n7)C6)cc5)nn34)CC2)cc1
InChIInChI=1S/C30H27FN8O2/c1-41-23-11-9-21(10-12-23)30(14-15-30)28-35-36-29-32-17-24(37-39(28)29)19-5-7-20(8-6-19)27(40)33-22-13-16-38(18-22)26-4-2-3-25(31)34-26/h2-12,17,22H,13-16,18H2,1H3,(H,33,40)
InChIKeyIPGRWASDKWYHJU-UHFFFAOYSA-N
XLogP3.82
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (CID 24829969) is N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is COc1ccc(C2(c3nnc4ncc(-c5ccc(C(=O)NC6CCN(c7cccc(F)n7)C6)cc5)nn34)CC2)cc1.
What is the InChIKey of N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The InChIKey is IPGRWASDKWYHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-41-23-11-9-21(10-12-23)30(14-15-30)28-35-36-29-32-17-24(37-39(28)29)19-5-7-20(8-6-19)27(40)33-22-13-16-38(18-22)26-4-2-3-25(31)34-26/h2-12,17,22H,13-16,18H2,1H3,(H,33,40).
What are the key properties of N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide has a molecular weight of 550.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-fluoro-2-pyridinyl)pyrrolidin-3-yl]-4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 24829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).