N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C30H38ClN7O3 — CID 169069010

About N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169069010) has the molecular formula C30H38ClN7O3 and a molecular weight of 580.13 g/mol. Its IUPAC name is N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 169069010
• Molecular Formula: C30H38ClN7O3
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CN(Cc1cccnc1)c1cccc(Cl)c1CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
• InChI: InChI=1S/C30H38ClN7O3/c1-30(2,3)27(38-18-24(34-35-38)20-10-11-20)29(41)37-17-21(39)13-26(37)28(40)33-15-22-23(31)8-5-9-25(22)36(4)16-19-7-6-12-32-14-19/h5-9,12,14,18,20-21,26-27,39H,10-11,13,15-17H2,1-4H3,(H,33,40)/t21?,26?,27-/m1/s1
• InChIKey: DJKLMDLSFGDTBV-ZSPKOWADSA-N
• XLogP: 3.71
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169069010) is N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CN(Cc1cccnc1)c1cccc(Cl)c1CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.

What is the InChIKey of N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DJKLMDLSFGDTBV-ZSPKOWADSA-N. The full InChI is InChI=1S/C30H38ClN7O3/c1-30(2,3)27(38-18-24(34-35-38)20-10-11-20)29(41)37-17-21(39)13-26(37)28(40)33-15-22-23(31)8-5-9-25(22)36(4)16-19-7-6-12-32-14-19/h5-9,12,14,18,20-21,26-27,39H,10-11,13,15-17H2,1-4H3,(H,33,40)/t21?,26?,27-/m1/s1.

What are the key properties of N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 580.13 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169069010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).