N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C24H26FN7O2 — CID 118696925

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26FN7O2/c1-15(33)9-31-12-19(8-27-31)18-7-22-23(26-14-28-32(22)13-18)30-10-20(11-30)24(34)29-16(2)17-3-5-21(25)6-4-17/h3-8,12-16,20,33H,9-11H2,1-2H3,(H,29,34)/t15-,16-/m0/s1
InChIKeyDSLDXODHJFDLBR-HOTGVXAUSA-N
MW463.52 g/mol
LogP2.43
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696925) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696925
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26FN7O2/c1-15(33)9-31-12-19(8-27-31)18-7-22-23(26-14-28-32(22)13-18)30-10-20(11-30)24(34)29-16(2)17-3-5-21(25)6-4-17/h3-8,12-16,20,33H,9-11H2,1-2H3,(H,29,34)/t15-,16-/m0/s1
InChIKeyDSLDXODHJFDLBR-HOTGVXAUSA-N
XLogP2.43
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696925) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is C[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is DSLDXODHJFDLBR-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-15(33)9-31-12-19(8-27-31)18-7-22-23(26-14-28-32(22)13-18)30-10-20(11-30)24(34)29-16(2)17-3-5-21(25)6-4-17/h3-8,12-16,20,33H,9-11H2,1-2H3,(H,29,34)/t15-,16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).