3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

C63H66Cl6F3N15O5 — CID 158106244

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (PubChem CID 158106244) has the molecular formula C63H66Cl6F3N15O5 and a molecular weight of 1383.03 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 158106244
• Molecular Formula: C63H66Cl6F3N15O5
• Molecular Weight: 1383.03 g/mol
• Exact Mass: 1379.35
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
• SMILES: CC(Oc1cc(-c2cnn(CC3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(CCN3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CCOC(=O)c1cnn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1
• InChI: InChI=1S/C22H25Cl2FN6O.C22H24Cl2FN5O.C19H17Cl2FN4O3/c1-14(20-17(23)2-3-18(25)21(20)24)32-19-10-15(11-28-22(19)26)16-12-29-31(13-16)9-8-30-6-4-27-5-7-30;1-13(20-17(23)2-3-18(25)21(20)24)31-19-8-15(9-28-22(19)26)16-10-29-30(12-16)11-14-4-6-27-7-5-14;1-3-28-19(27)11-7-25-26(9-11)12-6-15(18(23)24-8-12)29-10(2)16-13(20)4-5-14(22)17(16)21/h2-3,10-14,27H,4-9H2,1H3,(H2,26,28);2-3,8-10,12-14,27H,4-7,11H2,1H3,(H2,26,28);4-10H,3H2,1-2H3,(H2,23,24)
• InChIKey: FPWGERIMXCVZON-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 251.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.03
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (CID 158106244) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is CC(Oc1cc(-c2cnn(CC3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(CCN3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CCOC(=O)c1cnn(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is FPWGERIMXCVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN6O.C22H24Cl2FN5O.C19H17Cl2FN4O3/c1-14(20-17(23)2-3-18(25)21(20)24)32-19-10-15(11-28-22(19)26)16-12-29-31(13-16)9-8-30-6-4-27-5-7-30;1-13(20-17(23)2-3-18(25)21(20)24)31-19-8-15(9-28-22(19)26)16-10-29-30(12-16)11-14-4-6-27-7-5-14;1-3-28-19(27)11-7-25-26(9-11)12-6-15(18(23)24-8-12)29-10(2)16-13(20)4-5-14(22)17(16)21/h2-3,10-14,27H,4-9H2,1H3,(H2,26,28);2-3,8-10,12-14,27H,4-7,11H2,1H3,(H2,26,28);4-10H,3H2,1-2H3,(H2,23,24).

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 1383.03 g/mol, XLogP of 13.74, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]pyridin-2-amine;ethyl 1-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158106244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).