N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide

C27H32ClN7O3 — CID 118697067

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1(OC)CN(c2ncnn3cc(-c4cnn(CC(C)(C)O)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN7O3/c1-5-22(18-6-8-21(28)9-7-18)32-25(36)27(38-4)15-33(16-27)24-23-10-19(13-35(23)31-17-29-24)20-11-30-34(12-20)14-26(2,3)37/h6-13,17,22,37H,5,14-16H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyLQUJAJZISPROMD-QFIPXVFZSA-N
MW538.05 g/mol
LogP3.49
Rot. Bonds9

About N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide (PubChem CID 118697067) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide
PubChem CID118697067
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1(OC)CN(c2ncnn3cc(-c4cnn(CC(C)(C)O)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN7O3/c1-5-22(18-6-8-21(28)9-7-18)32-25(36)27(38-4)15-33(16-27)24-23-10-19(13-35(23)31-17-29-24)20-11-30-34(12-20)14-26(2,3)37/h6-13,17,22,37H,5,14-16H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyLQUJAJZISPROMD-QFIPXVFZSA-N
XLogP3.49
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide (CID 118697067) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide is CC[C@H](NC(=O)C1(OC)CN(c2ncnn3cc(-c4cnn(CC(C)(C)O)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide?
The InChIKey is LQUJAJZISPROMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-5-22(18-6-8-21(28)9-7-18)32-25(36)27(38-4)15-33(16-27)24-23-10-19(13-35(23)31-17-29-24)20-11-30-34(12-20)14-26(2,3)37/h6-13,17,22,37H,5,14-16H2,1-4H3,(H,32,36)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methoxyazetidine-3-carboxamide is sourced from PubChem (CID 118697067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).