N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C27H28ClN5O3 — CID 118697035

About N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697035) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 118697035
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc([C@@H](O)CO)cc4)cc23)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H28ClN5O3/c1-2-23(18-7-9-22(28)10-8-18)31-27(36)21-12-32(13-21)26-24-11-20(14-33(24)30-16-29-26)17-3-5-19(6-4-17)25(35)15-34/h3-11,14,16,21,23,25,34-35H,2,12-13,15H2,1H3,(H,31,36)/t23-,25-/m0/s1
• InChIKey: COBPIEGSVCMIGM-ZCYQVOJMSA-N
• XLogP: 3.78
• TPSA: 102.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697035) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc([C@@H](O)CO)cc4)cc23)C1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The InChIKey is COBPIEGSVCMIGM-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-2-23(18-7-9-22(28)10-8-18)31-27(36)21-12-32(13-21)26-24-11-20(14-33(24)30-16-29-26)17-3-5-19(6-4-17)25(35)15-34/h3-11,14,16,21,23,25,34-35H,2,12-13,15H2,1H3,(H,31,36)/t23-,25-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).