5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide

C22H19F6N7O3 — CID 155252206

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 155252206) has the molecular formula C22H19F6N7O3 and a molecular weight of 544.43 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 155252206
• Molecular Formula: C22H19F6N7O3
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.15
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: [2H]COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F
• InChI: InChI=1S/C22H19F6N7O3/c1-38-19-10(18(36)33-14-7-34(6-13(14)23)20(37)12-4-21(12,24)25)2-9(5-30-19)15-3-11(22(26,27)28)16-17(29)31-8-32-35(15)16/h2-3,5,8,12-14H,4,6-7H2,1H3,(H,33,36)(H2,29,31,32)/t12?,13-,14+/m0/s1/i1D
• InChIKey: HXNGJTFOHNCXTI-DTLDGVLPSA-N
• XLogP: 2.33
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide (CID 155252206) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide is [2H]COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is HXNGJTFOHNCXTI-DTLDGVLPSA-N. The full InChI is InChI=1S/C22H19F6N7O3/c1-38-19-10(18(36)33-14-7-34(6-13(14)23)20(37)12-4-21(12,24)25)2-9(5-30-19)15-3-11(22(26,27)28)16-17(29)31-8-32-35(15)16/h2-3,5,8,12-14H,4,6-7H2,1H3,(H,33,36)(H2,29,31,32)/t12?,13-,14+/m0/s1/i1D.

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 544.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155252206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).