methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate

C29H33F2N7O5S2 — CID 170234336

About methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate (PubChem CID 170234336) has the molecular formula C29H33F2N7O5S2 and a molecular weight of 661.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate
• PubChem CID: 170234336
• Molecular Formula: C29H33F2N7O5S2
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.20
• IUPAC Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate
• SMILES: CC[C@@H](CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3ccc(OC)c(F)n3)c2F)n1)NC(=O)OC
• InChI: InChI=1S/C29H33F2N7O5S2/c1-7-16(34-28(39)43-6)15-33-27-32-14-13-19(35-27)24-23(37-26(44-24)29(2,3)4)17-9-8-10-18(22(17)30)38-45(40,41)21-12-11-20(42-5)25(31)36-21/h8-14,16,38H,7,15H2,1-6H3,(H,34,39)(H,32,33,35)/t16-/m0/s1
• InChIKey: AWRZQGAGUJANAB-INIZCTEOSA-N
• XLogP: 5.59
• TPSA: 157.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate (CID 170234336) is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate is CC[C@@H](CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3ccc(OC)c(F)n3)c2F)n1)NC(=O)OC.

What is the InChIKey of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate?

The InChIKey is AWRZQGAGUJANAB-INIZCTEOSA-N. The full InChI is InChI=1S/C29H33F2N7O5S2/c1-7-16(34-28(39)43-6)15-33-27-32-14-13-19(35-27)24-23(37-26(44-24)29(2,3)4)17-9-8-10-18(22(17)30)38-45(40,41)21-12-11-20(42-5)25(31)36-21/h8-14,16,38H,7,15H2,1-6H3,(H,34,39)(H,32,33,35)/t16-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 661.76 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 170234336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).