1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene

C33H35Cl3F2N6O3 — CID 143189985

IUPAC1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CN4CCOCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.Fc1ccc(Cl)cc1
InChIInChI=1S/C27H31Cl2FN6O3.C6H4ClF/c1-17(25-21(28)2-3-22(30)26(25)29)39-23-12-18(13-32-27(23)31)19-14-33-36(15-19)20-4-6-35(7-5-20)24(37)16-34-8-10-38-11-9-34;7-5-1-3-6(8)4-2-5/h2-3,12-15,17,20H,4-11,16H2,1H3,(H2,31,32);1-4H
InChIKeyOLJYEXQKLCKJAT-UHFFFAOYSA-N
MW708.04 g/mol
LogP7.09
Rot. Bonds7

About 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene (PubChem CID 143189985) has the molecular formula C33H35Cl3F2N6O3 and a molecular weight of 708.04 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene
PubChem CID143189985
Molecular FormulaC33H35Cl3F2N6O3
Molecular Weight708.04 g/mol
Exact Mass706.18
IUPAC Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CN4CCOCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.Fc1ccc(Cl)cc1
InChIInChI=1S/C27H31Cl2FN6O3.C6H4ClF/c1-17(25-21(28)2-3-22(30)26(25)29)39-23-12-18(13-32-27(23)31)19-14-33-36(15-19)20-4-6-35(7-5-20)24(37)16-34-8-10-38-11-9-34;7-5-1-3-6(8)4-2-5/h2-3,12-15,17,20H,4-11,16H2,1H3,(H2,31,32);1-4H
InChIKeyOLJYEXQKLCKJAT-UHFFFAOYSA-N
XLogP7.09
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.04
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene?
The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene (CID 143189985) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene?
The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CN4CCOCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.Fc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene?
The InChIKey is OLJYEXQKLCKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN6O3.C6H4ClF/c1-17(25-21(28)2-3-22(30)26(25)29)39-23-12-18(13-32-27(23)31)19-14-33-36(15-19)20-4-6-35(7-5-20)24(37)16-34-8-10-38-11-9-34;7-5-1-3-6(8)4-2-5/h2-3,12-15,17,20H,4-11,16H2,1H3,(H2,31,32);1-4H.
What are the key properties of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene?
1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene has a molecular weight of 708.04 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-morpholin-4-ylethanone;1-chloro-4-fluorobenzene is sourced from PubChem (CID 143189985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).