5-[4-amino-5-[(4,4-difluoropiperidin-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

C30H33ClF5N7O2 — CID 155252863

IUPAC5-[4-amino-5-[(4,4-difluoropiperidin-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(F)(F)CC3)c12
InChIInChI=1S/C30H33ClF5N7O2/c31-21-2-1-18(24-12-19(25-26(37)38-16-39-43(24)25)13-41-9-7-30(35,36)8-10-41)11-20(21)27(44)40-23-15-42(14-22(23)32)28(45)17-3-5-29(33,34)6-4-17/h1-2,11-12,16-17,22-23H,3-10,13-15H2,(H,40,44)(H2,37,38,39)/t22-,23+/m0/s1
InChIKeyGJJGFXRFWOOINC-XZOQPEGZSA-N
MW654.08 g/mol
LogP4.97
Rot. Bonds6

About 5-[4-amino-5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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 155252863) has the molecular formula C30H33ClF5N7O2 and a molecular weight of 654.08 g/mol. Its IUPAC name is 5-[4-amino-5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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 CID155252863
Molecular FormulaC30H33ClF5N7O2
Molecular Weight654.08 g/mol
Exact Mass653.23
IUPAC Name5-[4-amino-5-[(4,4-difluoropiperidin-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(F)(F)CC3)c12
InChIInChI=1S/C30H33ClF5N7O2/c31-21-2-1-18(24-12-19(25-26(37)38-16-39-43(24)25)13-41-9-7-30(35,36)8-10-41)11-20(21)27(44)40-23-15-42(14-22(23)32)28(45)17-3-5-29(33,34)6-4-17/h1-2,11-12,16-17,22-23H,3-10,13-15H2,(H,40,44)(H2,37,38,39)/t22-,23+/m0/s1
InChIKeyGJJGFXRFWOOINC-XZOQPEGZSA-N
XLogP4.97
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.08
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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 155252863) is 5-[4-amino-5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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(F)(F)CC3)c12.
What is the InChIKey of 5-[4-amino-5-[(4,4-difluoropiperidin-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 GJJGFXRFWOOINC-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H33ClF5N7O2/c31-21-2-1-18(24-12-19(25-26(37)38-16-39-43(24)25)13-41-9-7-30(35,36)8-10-41)11-20(21)27(44)40-23-15-42(14-22(23)32)28(45)17-3-5-29(33,34)6-4-17/h1-2,11-12,16-17,22-23H,3-10,13-15H2,(H,40,44)(H2,37,38,39)/t22-,23+/m0/s1.
What are the key properties of 5-[4-amino-5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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 654.08 g/mol, XLogP of 4.97, 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-[(4,4-difluoropiperidin-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 155252863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).