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

C26H30FN7O2 — CID 118697003

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@@H](C)C(C)(C)O)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H30FN7O2/c1-16(18-5-7-22(27)8-6-18)31-25(35)21-11-32(12-21)24-23-9-19(13-34(23)30-15-28-24)20-10-29-33(14-20)17(2)26(3,4)36/h5-10,13-17,21,36H,11-12H2,1-4H3,(H,31,35)/t16-,17-/m0/s1
InChIKeyLAOHCAAFJNHOMG-IRXDYDNUSA-N
MW491.57 g/mol
LogP3.38
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697003) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697003
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@@H](C)C(C)(C)O)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H30FN7O2/c1-16(18-5-7-22(27)8-6-18)31-25(35)21-11-32(12-21)24-23-9-19(13-34(23)30-15-28-24)20-10-29-33(14-20)17(2)26(3,4)36/h5-10,13-17,21,36H,11-12H2,1-4H3,(H,31,35)/t16-,17-/m0/s1
InChIKeyLAOHCAAFJNHOMG-IRXDYDNUSA-N
XLogP3.38
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.38
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)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697003) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@@H](C)C(C)(C)O)c4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is LAOHCAAFJNHOMG-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-16(18-5-7-22(27)8-6-18)31-25(35)21-11-32(12-21)24-23-9-19(13-34(23)30-15-28-24)20-10-29-33(14-20)17(2)26(3,4)36/h5-10,13-17,21,36H,11-12H2,1-4H3,(H,31,35)/t16-,17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.38, 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)-3-hydroxy-3-methylbutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).