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

C25H23ClFN5O3S — CID 118697063

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(S(C)(=O)=O)cc4)cc23)C1
InChIInChI=1S/C25H23ClFN5O3S/c1-25(24(33)28-11-17-3-6-19(26)10-21(17)27)13-31(14-25)23-22-9-18(12-32(22)30-15-29-23)16-4-7-20(8-5-16)36(2,34)35/h3-10,12,15H,11,13-14H2,1-2H3,(H,28,33)
InChIKeyRVOPWAGATDUNBR-UHFFFAOYSA-N
MW528.01 g/mol
LogP3.73
Rot. Bonds6

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

N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697063) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697063
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(S(C)(=O)=O)cc4)cc23)C1
InChIInChI=1S/C25H23ClFN5O3S/c1-25(24(33)28-11-17-3-6-19(26)10-21(17)27)13-31(14-25)23-22-9-18(12-32(22)30-15-29-23)16-4-7-20(8-5-16)36(2,34)35/h3-10,12,15H,11,13-14H2,1-2H3,(H,28,33)
InChIKeyRVOPWAGATDUNBR-UHFFFAOYSA-N
XLogP3.73
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697063) is N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)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]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC1(C(=O)NCc2ccc(Cl)cc2F)CN(c2ncnn3cc(-c4ccc(S(C)(=O)=O)cc4)cc23)C1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is RVOPWAGATDUNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-25(24(33)28-11-17-3-6-19(26)10-21(17)27)13-31(14-25)23-22-9-18(12-32(22)30-15-29-23)16-4-7-20(8-5-16)36(2,34)35/h3-10,12,15H,11,13-14H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-1-[6-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).