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

C24H26FN7O2 — CID 118696924

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOCCn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26FN7O2/c1-16(17-3-5-21(25)6-4-17)29-24(33)20-11-30(12-20)23-22-9-18(14-32(22)28-15-26-23)19-10-27-31(13-19)7-8-34-2/h3-6,9-10,13-16,20H,7-8,11-12H2,1-2H3,(H,29,33)/t16-/m0/s1
InChIKeyUBCXKTUGQYQDHP-INIZCTEOSA-N
MW463.52 g/mol
LogP2.69
Rot. Bonds8

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696924) 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-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696924
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCOCCn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H26FN7O2/c1-16(17-3-5-21(25)6-4-17)29-24(33)20-11-30(12-20)23-22-9-18(14-32(22)28-15-26-23)19-10-27-31(13-19)7-8-34-2/h3-6,9-10,13-16,20H,7-8,11-12H2,1-2H3,(H,29,33)/t16-/m0/s1
InChIKeyUBCXKTUGQYQDHP-INIZCTEOSA-N
XLogP2.69
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696924) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is COCCn1cc(-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-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is UBCXKTUGQYQDHP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-16(17-3-5-21(25)6-4-17)29-24(33)20-11-30(12-20)23-22-9-18(14-32(22)28-15-26-23)19-10-27-31(13-19)7-8-34-2/h3-6,9-10,13-16,20H,7-8,11-12H2,1-2H3,(H,29,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-methoxyethyl)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-methoxyethyl)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 2.69, 8 rotatable bonds, 1 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-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).