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

C23H24FN7O2 — CID 118696882

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCO)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN7O2/c1-15(16-2-4-20(24)5-3-16)28-23(33)19-10-29(11-19)22-21-8-17(13-31(21)27-14-25-22)18-9-26-30(12-18)6-7-32/h2-5,8-9,12-15,19,32H,6-7,10-11H2,1H3,(H,28,33)/t15-/m0/s1
InChIKeyBSROTKMUKVIINS-HNNXBMFYSA-N
MW449.49 g/mol
LogP2.04
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)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-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696882) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)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-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696882
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCO)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN7O2/c1-15(16-2-4-20(24)5-3-16)28-23(33)19-10-29(11-19)22-21-8-17(13-31(21)27-14-25-22)18-9-26-30(12-18)6-7-32/h2-5,8-9,12-15,19,32H,6-7,10-11H2,1H3,(H,28,33)/t15-/m0/s1
InChIKeyBSROTKMUKVIINS-HNNXBMFYSA-N
XLogP2.04
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.04
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-(2-hydroxyethyl)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-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696882) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)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(CCO)c4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is BSROTKMUKVIINS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-15(16-2-4-20(24)5-3-16)28-23(33)19-10-29(11-19)22-21-8-17(13-31(21)27-14-25-22)18-9-26-30(12-18)6-7-32/h2-5,8-9,12-15,19,32H,6-7,10-11H2,1H3,(H,28,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)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-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.04, 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-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).