methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C23H29ClFN7O6S2 — CID 146156830

About methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 146156830) has the molecular formula C23H29ClFN7O6S2 and a molecular weight of 618.11 g/mol. Its IUPAC name is methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 146156830
• Molecular Formula: C23H29ClFN7O6S2
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.13
• IUPAC Name: methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)n1
• InChI: InChI=1S/C23H29ClFN7O6S2/c1-13(2)31-12-17(18-7-8-26-22(29-18)27-11-14(3)28-23(33)38-4)21(30-31)16-9-15(24)10-19(20(16)25)32(39(5,34)35)40(6,36)37/h7-10,12-14H,11H2,1-6H3,(H,28,33)(H,26,27,29)
• InChIKey: CFQBGCTYPNYOHG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 165.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 146156830) is methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)n1.

What is the InChIKey of methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is CFQBGCTYPNYOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7O6S2/c1-13(2)31-12-17(18-7-8-26-22(29-18)27-11-14(3)28-23(33)38-4)21(30-31)16-9-15(24)10-19(20(16)25)32(39(5,34)35)40(6,36)37/h7-10,12-14H,11H2,1-6H3,(H,28,33)(H,26,27,29).

What are the key properties of methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 618.11 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[3-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 146156830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).