tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C32H34Cl2FN5O3 — CID 71660970

About tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 71660970) has the molecular formula C32H34Cl2FN5O3 and a molecular weight of 626.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 71660970
• Molecular Formula: C32H34Cl2FN5O3
• Molecular Weight: 626.56 g/mol
• Exact Mass: 625.20
• IUPAC Name: tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1Nc1ccccc1)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C32H34Cl2FN5O3/c1-20(28-25(33)10-11-26(35)29(28)34)42-27-16-21(17-36-30(27)38-23-8-6-5-7-9-23)22-18-37-40(19-22)24-12-14-39(15-13-24)31(41)43-32(2,3)4/h5-11,16-20,24H,12-15H2,1-4H3,(H,36,38)/t20-/m1/s1
• InChIKey: JCFXBFDBRPKAKV-HXUWFJFHSA-N
• XLogP: 8.85
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 71660970) is tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1Nc1ccccc1)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JCFXBFDBRPKAKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34Cl2FN5O3/c1-20(28-25(33)10-11-26(35)29(28)34)42-27-16-21(17-36-30(27)38-23-8-6-5-7-9-23)22-18-37-40(19-22)24-12-14-39(15-13-24)31(41)43-32(2,3)4/h5-11,16-20,24H,12-15H2,1-4H3,(H,36,38)/t20-/m1/s1.

What are the key properties of tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 626.56 g/mol, XLogP of 8.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-anilino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71660970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).