ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C50H58F2N14O4 — CID 145014963

About ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 145014963) has the molecular formula C50H58F2N14O4 and a molecular weight of 957.10 g/mol. Its IUPAC name is ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 145014963
• Molecular Formula: C50H58F2N14O4
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.47
• IUPAC Name: ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CC.CC(O)Cn1cc(-c2cc3c(N4CC(C(=O)NC(C)c5ccc(F)cc5)C4)ncnn3c2)cn1.COCCn1cc(-c2cc3c(N4CC(C(=O)NC(C)c5ccc(F)cc5)C4)ncnn3c2)cn1
• InChI: InChI=1S/2C24H26FN7O2.C2H6/c1-15(33)9-31-12-19(8-27-31)18-7-22-23(26-14-28-32(22)13-18)30-10-20(11-30)24(34)29-16(2)17-3-5-21(25)6-4-17;1-16(17-3-5-21(25)6-4-17)29-24(33)20-11-30(12-20)23-22-9-18(14-32(22)28-15-26-23)19-10-27-31(13-19)7-8-34-2;1-2/h3-8,12-16,20,33H,9-11H2,1-2H3,(H,29,34);3-6,9-10,13-16,20H,7-8,11-12H2,1-2H3,(H,29,33);1-2H3
• InChIKey: ATDVPHFADLCCDT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 190.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.10
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The IUPAC name of ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 145014963) is ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

What is the SMILES notation for ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The canonical SMILES for ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC.CC(O)Cn1cc(-c2cc3c(N4CC(C(=O)NC(C)c5ccc(F)cc5)C4)ncnn3c2)cn1.COCCn1cc(-c2cc3c(N4CC(C(=O)NC(C)c5ccc(F)cc5)C4)ncnn3c2)cn1.

What is the InChIKey of ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The InChIKey is ATDVPHFADLCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26FN7O2.C2H6/c1-15(33)9-31-12-19(8-27-31)18-7-22-23(26-14-28-32(22)13-18)30-10-20(11-30)24(34)29-16(2)17-3-5-21(25)6-4-17;1-16(17-3-5-21(25)6-4-17)29-24(33)20-11-30(12-20)23-22-9-18(14-32(22)28-15-26-23)19-10-27-31(13-19)7-8-34-2;1-2/h3-8,12-16,20,33H,9-11H2,1-2H3,(H,29,34);3-6,9-10,13-16,20H,7-8,11-12H2,1-2H3,(H,29,33);1-2H3.

What are the key properties of ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 957.10 g/mol, XLogP of 6.14, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxypropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide;N-[1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 145014963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).