1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide

C26H21ClN6O — CID 126492078

IUPAC1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C5(c6ccc(Cl)cc6)CC5)cc4)ncnn3c2)cn1
InChIInChI=1S/C26H21ClN6O/c1-32-14-19(13-29-32)18-12-23-24(28-16-30-33(23)15-18)17-2-8-22(9-3-17)31-25(34)26(10-11-26)20-4-6-21(27)7-5-20/h2-9,12-16H,10-11H2,1H3,(H,31,34)
InChIKeyIOCXJXXHNAJBIR-UHFFFAOYSA-N
MW468.95 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 126492078) has the molecular formula C26H21ClN6O and a molecular weight of 468.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide
PubChem CID126492078
Molecular FormulaC26H21ClN6O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC Name1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C5(c6ccc(Cl)cc6)CC5)cc4)ncnn3c2)cn1
InChIInChI=1S/C26H21ClN6O/c1-32-14-19(13-29-32)18-12-23-24(28-16-30-33(23)15-18)17-2-8-22(9-3-17)31-25(34)26(10-11-26)20-4-6-21(27)7-5-20/h2-9,12-16H,10-11H2,1H3,(H,31,34)
InChIKeyIOCXJXXHNAJBIR-UHFFFAOYSA-N
XLogP5.12
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide (CID 126492078) is 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)C5(c6ccc(Cl)cc6)CC5)cc4)ncnn3c2)cn1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is IOCXJXXHNAJBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O/c1-32-14-19(13-29-32)18-12-23-24(28-16-30-33(23)15-18)17-2-8-22(9-3-17)31-25(34)26(10-11-26)20-4-6-21(27)7-5-20/h2-9,12-16H,10-11H2,1H3,(H,31,34).
What are the key properties of 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 468.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126492078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).