tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate

C32H35ClF2N8O4S — CID 172570397

About tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 172570397) has the molecular formula C32H35ClF2N8O4S and a molecular weight of 701.20 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 172570397
• Molecular Formula: C32H35ClF2N8O4S
• Molecular Weight: 701.20 g/mol
• Exact Mass: 700.22
• IUPAC Name: tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(-c4ccncc4)n3)nc2)CC1
• InChI: InChI=1S/C32H35ClF2N8O4S/c1-32(2,3)47-31(44)41-14-12-40(13-15-41)24-4-5-28(37-18-24)43-20-26(30(38-43)21-6-9-36-10-7-21)25-16-22(33)17-27(29(25)35)39-48(45,46)42-11-8-23(34)19-42/h4-7,9-10,16-18,20,23,39H,8,11-15,19H2,1-3H3/t23-/m1/s1
• InChIKey: JFLJQWDFARGMBU-HSZRJFAPSA-N
• XLogP: 5.55
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.20
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 172570397) is tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(-c4ccncc4)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JFLJQWDFARGMBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35ClF2N8O4S/c1-32(2,3)47-31(44)41-14-12-40(13-15-41)24-4-5-28(37-18-24)43-20-26(30(38-43)21-6-9-36-10-7-21)25-16-22(33)17-27(29(25)35)39-48(45,46)42-11-8-23(34)19-42/h4-7,9-10,16-18,20,23,39H,8,11-15,19H2,1-3H3/t23-/m1/s1.

What are the key properties of tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 701.20 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[4-[5-chloro-2-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).