(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine

C23H26ClN7 — CID 118881509

IUPAC(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine
SMILESCC[C@H](NCC1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN7/c1-3-21(17-4-6-20(24)7-5-17)25-9-16-11-30(12-16)23-22-8-18(14-31(22)28-15-26-23)19-10-27-29(2)13-19/h4-8,10,13-16,21,25H,3,9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyBLHZXVGFTUOIMW-NRFANRHFSA-N
MW435.96 g/mol
LogP3.96
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine

(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine (PubChem CID 118881509) has the molecular formula C23H26ClN7 and a molecular weight of 435.96 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine
PubChem CID118881509
Molecular FormulaC23H26ClN7
Molecular Weight435.96 g/mol
Exact Mass435.19
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine
SMILESCC[C@H](NCC1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN7/c1-3-21(17-4-6-20(24)7-5-17)25-9-16-11-30(12-16)23-22-8-18(14-31(22)28-15-26-23)19-10-27-29(2)13-19/h4-8,10,13-16,21,25H,3,9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyBLHZXVGFTUOIMW-NRFANRHFSA-N
XLogP3.96
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine (CID 118881509) is (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine is CC[C@H](NCC1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine?
The InChIKey is BLHZXVGFTUOIMW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN7/c1-3-21(17-4-6-20(24)7-5-17)25-9-16-11-30(12-16)23-22-8-18(14-31(22)28-15-26-23)19-10-27-29(2)13-19/h4-8,10,13-16,21,25H,3,9,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine?
(1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine has a molecular weight of 435.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 118881509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).