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

C25H28FN7O3 — CID 118697009

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O3/c1-16(17-3-5-21(26)6-4-17)30-25(35)20-9-31(10-20)24-23-7-18(12-33(23)29-15-27-24)19-8-28-32(11-19)13-22(34)14-36-2/h3-8,11-12,15-16,20,22,34H,9-10,13-14H2,1-2H3,(H,30,35)/t16-,22+/m0/s1
InChIKeyPHDULFSPYKMILT-KSFYIVLOSA-N
MW493.54 g/mol
LogP2.05
Rot. Bonds9

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697009) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697009
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O3/c1-16(17-3-5-21(26)6-4-17)30-25(35)20-9-31(10-20)24-23-7-18(12-33(23)29-15-27-24)19-8-28-32(11-19)13-22(34)14-36-2/h3-8,11-12,15-16,20,22,34H,9-10,13-14H2,1-2H3,(H,30,35)/t16-,22+/m0/s1
InChIKeyPHDULFSPYKMILT-KSFYIVLOSA-N
XLogP2.05
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697009) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is COC[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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is PHDULFSPYKMILT-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-16(17-3-5-21(26)6-4-17)30-25(35)20-9-31(10-20)24-23-7-18(12-33(23)29-15-27-24)19-8-28-32(11-19)13-22(34)14-36-2/h3-8,11-12,15-16,20,22,34H,9-10,13-14H2,1-2H3,(H,30,35)/t16-,22+/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]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-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).