5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

C31H34ClF6N7O2 — CID 155252225

IUPAC5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4F)c3)cc(CN3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C31H34ClF6N7O2/c32-22-2-1-18(11-21(22)28(46)42-24-15-44(14-23(24)33)29(47)17-3-7-30(34,35)8-4-17)25-12-19(26-27(39)40-16-41-45(25)26)13-43-9-5-20(6-10-43)31(36,37)38/h1-2,11-12,16-17,20,23-24H,3-10,13-15H2,(H,42,46)(H2,39,40,41)/t23-,24+/m0/s1
InChIKeyXFKJPCAPGKMGHK-BJKOFHAPSA-N
MW686.10 g/mol
LogP5.51
Rot. Bonds6

About 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (PubChem CID 155252225) has the molecular formula C31H34ClF6N7O2 and a molecular weight of 686.10 g/mol. Its IUPAC name is 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
PubChem CID155252225
Molecular FormulaC31H34ClF6N7O2
Molecular Weight686.10 g/mol
Exact Mass685.24
IUPAC Name5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4F)c3)cc(CN3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C31H34ClF6N7O2/c32-22-2-1-18(11-21(22)28(46)42-24-15-44(14-23(24)33)29(47)17-3-7-30(34,35)8-4-17)25-12-19(26-27(39)40-16-41-45(25)26)13-43-9-5-20(6-10-43)31(36,37)38/h1-2,11-12,16-17,20,23-24H,3-10,13-15H2,(H,42,46)(H2,39,40,41)/t23-,24+/m0/s1
InChIKeyXFKJPCAPGKMGHK-BJKOFHAPSA-N
XLogP5.51
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.10
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The IUPAC name of 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (CID 155252225) is 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.
What is the SMILES notation for 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The canonical SMILES for 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4F)c3)cc(CN3CCC(C(F)(F)F)CC3)c12.
What is the InChIKey of 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The InChIKey is XFKJPCAPGKMGHK-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H34ClF6N7O2/c32-22-2-1-18(11-21(22)28(46)42-24-15-44(14-23(24)33)29(47)17-3-7-30(34,35)8-4-17)25-12-19(26-27(39)40-16-41-45(25)26)13-43-9-5-20(6-10-43)31(36,37)38/h1-2,11-12,16-17,20,23-24H,3-10,13-15H2,(H,42,46)(H2,39,40,41)/t23-,24+/m0/s1.
What are the key properties of 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide has a molecular weight of 686.10 g/mol, XLogP of 5.51, 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-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).