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

C22H22FN7O — CID 118696829

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN7O/c1-14(15-3-5-19(23)6-4-15)27-22(31)18-10-29(11-18)21-20-7-16(12-30(20)26-13-24-21)17-8-25-28(2)9-17/h3-9,12-14,18H,10-11H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyWZQCPZYMHLPCHI-AWEZNQCLSA-N
MW419.46 g/mol
LogP2.58
Rot. Bonds5

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696829) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696829
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN7O/c1-14(15-3-5-19(23)6-4-15)27-22(31)18-10-29(11-18)21-20-7-16(12-30(20)26-13-24-21)17-8-25-28(2)9-17/h3-9,12-14,18H,10-11H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyWZQCPZYMHLPCHI-AWEZNQCLSA-N
XLogP2.58
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696829) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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)c4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is WZQCPZYMHLPCHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-14(15-3-5-19(23)6-4-15)27-22(31)18-10-29(11-18)21-20-7-16(12-30(20)26-13-24-21)17-8-25-28(2)9-17/h3-9,12-14,18H,10-11H2,1-2H3,(H,27,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).