5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide

C26H25F6N7O2 — CID 139348900

IUPAC5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2cc(CN3CC(F)(F)C3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F
InChIInChI=1S/C26H25F6N7O2/c1-12-15(23(40)36-19-8-38(7-18(19)28)24(41)16-5-26(16,31)32)2-13(3-17(12)27)20-4-14(6-37-9-25(29,30)10-37)21-22(33)34-11-35-39(20)21/h2-4,11,16,18-19H,5-10H2,1H3,(H,36,40)(H2,33,34,35)/t16?,18-,19+/m0/s1
InChIKeyCZFRBMPXRZBNGF-NGFYBIIMSA-N
MW581.52 g/mol
LogP2.81
Rot. Bonds6

About 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide

5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide (PubChem CID 139348900) has the molecular formula C26H25F6N7O2 and a molecular weight of 581.52 g/mol. Its IUPAC name is 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
PubChem CID139348900
Molecular FormulaC26H25F6N7O2
Molecular Weight581.52 g/mol
Exact Mass581.20
IUPAC Name5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2cc(CN3CC(F)(F)C3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F
InChIInChI=1S/C26H25F6N7O2/c1-12-15(23(40)36-19-8-38(7-18(19)28)24(41)16-5-26(16,31)32)2-13(3-17(12)27)20-4-14(6-37-9-25(29,30)10-37)21-22(33)34-11-35-39(20)21/h2-4,11,16,18-19H,5-10H2,1H3,(H,36,40)(H2,33,34,35)/t16?,18-,19+/m0/s1
InChIKeyCZFRBMPXRZBNGF-NGFYBIIMSA-N
XLogP2.81
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide (CID 139348900) is 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide is Cc1c(F)cc(-c2cc(CN3CC(F)(F)C3)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-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The InChIKey is CZFRBMPXRZBNGF-NGFYBIIMSA-N. The full InChI is InChI=1S/C26H25F6N7O2/c1-12-15(23(40)36-19-8-38(7-18(19)28)24(41)16-5-26(16,31)32)2-13(3-17(12)27)20-4-14(6-37-9-25(29,30)10-37)21-22(33)34-11-35-39(20)21/h2-4,11,16,18-19H,5-10H2,1H3,(H,36,40)(H2,33,34,35)/t16?,18-,19+/m0/s1.
What are the key properties of 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide has a molecular weight of 581.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 139348900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).