2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C30H45FN6O4S — CID 166150720

About 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 166150720) has the molecular formula C30H45FN6O4S and a molecular weight of 604.79 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150720
• Molecular Formula: C30H45FN6O4S
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.32
• IUPAC Name: 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CCS(=O)(=O)NCC1CCN(C[C@@H]2CCN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)CC1
• InChI: InChI=1S/C30H45FN6O4S/c1-6-42(39,40)34-16-23-9-12-35(13-10-23)18-24-11-14-36(19-24)29-28(17-32-20-33-29)41-27-8-7-25(31)15-26(27)30(38)37(21(2)3)22(4)5/h7-8,15,17,20-24,34H,6,9-14,16,18-19H2,1-5H3/t24-/m0/s1
• InChIKey: LUKBOCOLZRTQQN-DEOSSOPVSA-N
• XLogP: 4.14
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166150720) is 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CCS(=O)(=O)NCC1CCN(C[C@@H]2CCN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)CC1.

What is the InChIKey of 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is LUKBOCOLZRTQQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H45FN6O4S/c1-6-42(39,40)34-16-23-9-12-35(13-10-23)18-24-11-14-36(19-24)29-28(17-32-20-33-29)41-27-8-7-25(31)15-26(27)30(38)37(21(2)3)22(4)5/h7-8,15,17,20-24,34H,6,9-14,16,18-19H2,1-5H3/t24-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 604.79 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).