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

C25H21ClN6O — CID 126492070

IUPAC(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O/c1-16(17-3-7-21(26)8-4-17)25(33)30-22-9-5-18(6-10-22)24-23-11-19(14-32(23)29-15-27-24)20-12-28-31(2)13-20/h3-16H,1-2H3,(H,30,33)/t16-/m0/s1
InChIKeyZCJYJJADZUGUCJ-INIZCTEOSA-N
MW456.94 g/mol
LogP5.19
Rot. Bonds5

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

(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (PubChem CID 126492070) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
PubChem CID126492070
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O/c1-16(17-3-7-21(26)8-4-17)25(33)30-22-9-5-18(6-10-22)24-23-11-19(14-32(23)29-15-27-24)20-12-28-31(2)13-20/h3-16H,1-2H3,(H,30,33)/t16-/m0/s1
InChIKeyZCJYJJADZUGUCJ-INIZCTEOSA-N
XLogP5.19
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (CID 126492070) is (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is C[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The InChIKey is ZCJYJJADZUGUCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-16(17-3-7-21(26)8-4-17)25(33)30-22-9-5-18(6-10-22)24-23-11-19(14-32(23)29-15-27-24)20-12-28-31(2)13-20/h3-16H,1-2H3,(H,30,33)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide has a molecular weight of 456.94 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is sourced from PubChem (CID 126492070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).