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

C21H19ClFN7O — CID 118696863

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19ClFN7O/c1-28-8-15(7-26-28)14-4-19-20(25-12-27-30(19)11-14)29-9-16(10-29)21(31)24-6-13-2-3-17(22)5-18(13)23/h2-5,7-8,11-12,16H,6,9-10H2,1H3,(H,24,31)
InChIKeyWEBINEPAQSEKLR-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.67
Rot. Bonds5

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

N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696863) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696863
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19ClFN7O/c1-28-8-15(7-26-28)14-4-19-20(25-12-27-30(19)11-14)29-9-16(10-29)21(31)24-6-13-2-3-17(22)5-18(13)23/h2-5,7-8,11-12,16H,6,9-10H2,1H3,(H,24,31)
InChIKeyWEBINEPAQSEKLR-UHFFFAOYSA-N
XLogP2.67
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.67
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]-1-[6-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696863) is N-[(4-chloro-2-fluorophenyl)methyl]-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-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is 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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is WEBINEPAQSEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c1-28-8-15(7-26-28)14-4-19-20(25-12-27-30(19)11-14)29-9-16(10-29)21(31)24-6-13-2-3-17(22)5-18(13)23/h2-5,7-8,11-12,16H,6,9-10H2,1H3,(H,24,31).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 2.67, 5 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]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).