methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate

C23H28ClFN6O4S — CID 159408240

About methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate (PubChem CID 159408240) has the molecular formula C23H28ClFN6O4S and a molecular weight of 540.04 g/mol. Its IUPAC name is methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• PubChem CID: 159408240
• Molecular Formula: C23H28ClFN6O4S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.16
• IUPAC Name: methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• SMILES: [2H]C(C)(C)n1cc(-c2ccnc(CC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
• InChI: InChI=1S/C23H28ClFN6O4S/c1-13(2)31-12-17(18-8-9-26-20(28-18)7-6-14(3)27-23(32)35-4)22(29-31)16-10-15(24)11-19(21(16)25)30-36(5,33)34/h8-14,30H,6-7H2,1-5H3,(H,27,32)/t14-/m0/s1/i13D
• InChIKey: HNSXADALERJZCD-LZDOEHKCSA-N
• XLogP: 4.43
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate (CID 159408240) is methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate is [2H]C(C)(C)n1cc(-c2ccnc(CC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.

What is the InChIKey of methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The InChIKey is HNSXADALERJZCD-LZDOEHKCSA-N. The full InChI is InChI=1S/C23H28ClFN6O4S/c1-13(2)31-12-17(18-8-9-26-20(28-18)7-6-14(3)27-23(32)35-4)22(29-31)16-10-15(24)11-19(21(16)25)30-36(5,33)34/h8-14,30H,6-7H2,1-5H3,(H,27,32)/t14-/m0/s1/i13D.

What are the key properties of methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate has a molecular weight of 540.04 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 159408240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).