N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide

C27H27ClFN5O2 — CID 118698038

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(C(C)(C)O)cc4)cc23)C1
InChIInChI=1S/C27H27ClFN5O2/c1-26(2,36)20-7-4-17(5-8-20)19-10-23-24(31-16-32-34(23)13-19)33-14-27(3,15-33)25(35)30-12-18-6-9-21(28)11-22(18)29/h4-11,13,16,36H,12,14-15H2,1-3H3,(H,30,35)
InChIKeyLPRNXPUJSPPWIL-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.56
Rot. Bonds6

About N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide (PubChem CID 118698038) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide
PubChem CID118698038
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(C(C)(C)O)cc4)cc23)C1
InChIInChI=1S/C27H27ClFN5O2/c1-26(2,36)20-7-4-17(5-8-20)19-10-23-24(31-16-32-34(23)13-19)33-14-27(3,15-33)25(35)30-12-18-6-9-21(28)11-22(18)29/h4-11,13,16,36H,12,14-15H2,1-3H3,(H,30,35)
InChIKeyLPRNXPUJSPPWIL-UHFFFAOYSA-N
XLogP4.56
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide (CID 118698038) is N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide is CC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(C(C)(C)O)cc4)cc23)C1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide?
The InChIKey is LPRNXPUJSPPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-26(2,36)20-7-4-17(5-8-20)19-10-23-24(31-16-32-34(23)13-19)33-14-27(3,15-33)25(35)30-12-18-6-9-21(28)11-22(18)29/h4-11,13,16,36H,12,14-15H2,1-3H3,(H,30,35).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 118698038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).