4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide

C23H17ClN6O — CID 126492053

IUPAC4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C23H17ClN6O/c1-29-12-18(11-26-29)17-10-21-22(25-14-27-30(21)13-17)15-4-8-20(9-5-15)28-23(31)16-2-6-19(24)7-3-16/h2-14H,1H3,(H,28,31)
InChIKeyPEAWCFMYBGPTKF-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.70
Rot. Bonds4

About 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide

4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide (PubChem CID 126492053) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide
PubChem CID126492053
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C23H17ClN6O/c1-29-12-18(11-26-29)17-10-21-22(25-14-27-30(21)13-17)15-4-8-20(9-5-15)28-23(31)16-2-6-19(24)7-3-16/h2-14H,1H3,(H,28,31)
InChIKeyPEAWCFMYBGPTKF-UHFFFAOYSA-N
XLogP4.70
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide (CID 126492053) is 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide?
The InChIKey is PEAWCFMYBGPTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O/c1-29-12-18(11-26-29)17-10-21-22(25-14-27-30(21)13-17)15-4-8-20(9-5-15)28-23(31)16-2-6-19(24)7-3-16/h2-14H,1H3,(H,28,31).
What are the key properties of 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide?
4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide has a molecular weight of 428.88 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide is sourced from PubChem (CID 126492053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).