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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide

C31H29ClF5N7O2 — CID 155251779

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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)c5ccccc5F)C[C@@H]4F)c3)cc(CN3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C31H29ClF5N7O2/c32-22-6-5-17(11-21(22)29(45)41-25-15-43(14-24(25)34)30(46)20-3-1-2-4-23(20)33)26-12-18(27-28(38)39-16-40-44(26)27)13-42-9-7-19(8-10-42)31(35,36)37/h1-6,11-12,16,19,24-25H,7-10,13-15H2,(H,41,45)(H2,38,39,40)/t24-,25+/m0/s1
InChIKeyPRXOLLVMNHTGOH-LOSJGSFVSA-N
MW662.06 g/mol
LogP5.14
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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide (PubChem CID 155251779) has the molecular formula C31H29ClF5N7O2 and a molecular weight of 662.06 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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide
PubChem CID155251779
Molecular FormulaC31H29ClF5N7O2
Molecular Weight662.06 g/mol
Exact Mass661.20
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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)c5ccccc5F)C[C@@H]4F)c3)cc(CN3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C31H29ClF5N7O2/c32-22-6-5-17(11-21(22)29(45)41-25-15-43(14-24(25)34)30(46)20-3-1-2-4-23(20)33)26-12-18(27-28(38)39-16-40-44(26)27)13-42-9-7-19(8-10-42)31(35,36)37/h1-6,11-12,16,19,24-25H,7-10,13-15H2,(H,41,45)(H2,38,39,40)/t24-,25+/m0/s1
InChIKeyPRXOLLVMNHTGOH-LOSJGSFVSA-N
XLogP5.14
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.06
LogP ≤ 55.14
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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide (CID 155251779) 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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)c5ccccc5F)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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide?
The InChIKey is PRXOLLVMNHTGOH-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H29ClF5N7O2/c32-22-6-5-17(11-21(22)29(45)41-25-15-43(14-24(25)34)30(46)20-3-1-2-4-23(20)33)26-12-18(27-28(38)39-16-40-44(26)27)13-42-9-7-19(8-10-42)31(35,36)37/h1-6,11-12,16,19,24-25H,7-10,13-15H2,(H,41,45)(H2,38,39,40)/t24-,25+/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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide has a molecular weight of 662.06 g/mol, XLogP of 5.14, 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)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).