N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C24H25ClFN7O2 — CID 118697020

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(O)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C24H25ClFN7O2/c1-24(2,35)13-32-11-17(8-29-32)16-5-21-22(28-14-30-33(21)12-16)31-9-18(10-31)23(34)27-7-15-3-4-19(25)6-20(15)26/h3-6,8,11-12,14,18,35H,7,9-10,13H2,1-2H3,(H,27,34)
InChIKeyANHRJGVDPBUYTC-UHFFFAOYSA-N
MW497.96 g/mol
LogP2.91
Rot. Bonds7

About N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697020) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697020
Molecular FormulaC24H25ClFN7O2
Molecular Weight497.96 g/mol
Exact Mass497.17
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(O)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C24H25ClFN7O2/c1-24(2,35)13-32-11-17(8-29-32)16-5-21-22(28-14-30-33(21)12-16)31-9-18(10-31)23(34)27-7-15-3-4-19(25)6-20(15)26/h3-6,8,11-12,14,18,35H,7,9-10,13H2,1-2H3,(H,27,34)
InChIKeyANHRJGVDPBUYTC-UHFFFAOYSA-N
XLogP2.91
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697020) is N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(C)(O)Cn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is ANHRJGVDPBUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c1-24(2,35)13-32-11-17(8-29-32)16-5-21-22(28-14-30-33(21)12-16)31-9-18(10-31)23(34)27-7-15-3-4-19(25)6-20(15)26/h3-6,8,11-12,14,18,35H,7,9-10,13H2,1-2H3,(H,27,34).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).