tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate

C31H33ClF2N6O6S2 — CID 172569827

About tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate (PubChem CID 172569827) has the molecular formula C31H33ClF2N6O6S2 and a molecular weight of 723.22 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
• PubChem CID: 172569827
• Molecular Formula: C31H33ClF2N6O6S2
• Molecular Weight: 723.22 g/mol
• Exact Mass: 722.16
• IUPAC Name: tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(N(S(C)(=O)=O)S(C)(=O)=O)c4F)c(-c4ccncc4)n3)c(F)c2)CC1
• InChI: InChI=1S/C31H33ClF2N6O6S2/c1-31(2,3)46-30(41)38-14-12-37(13-15-38)22-6-7-26(25(33)18-22)39-19-24(29(36-39)20-8-10-35-11-9-20)23-16-21(32)17-27(28(23)34)40(47(4,42)43)48(5,44)45/h6-11,16-19H,12-15H2,1-5H3
• InChIKey: PJFOPOJGBWSHSJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 135.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate (CID 172569827) is tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(N(S(C)(=O)=O)S(C)(=O)=O)c4F)c(-c4ccncc4)n3)c(F)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?

The InChIKey is PJFOPOJGBWSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N6O6S2/c1-31(2,3)46-30(41)38-14-12-37(13-15-38)22-6-7-26(25(33)18-22)39-19-24(29(36-39)20-8-10-35-11-9-20)23-16-21(32)17-27(28(23)34)40(47(4,42)43)48(5,44)45/h6-11,16-19H,12-15H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 723.22 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172569827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).