4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)

C91H140Cl4F2N10O6 — CID 157236555

IUPAC4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1NC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H30Cl2FN5O4.C22H22Cl2FN5O2.2C21H44/c1-16(23-20(28)5-6-21(30)24(23)29)38-22-11-17(12-31-25(22)33-26(37)39-27(2,3)4)18-13-32-35(14-18)19-7-9-34(15-36)10-8-19;1-13(20-17(23)2-3-18(25)21(20)24)32-19-8-14(9-27-22(19)26)15-10-28-30(11-15)16-4-6-29(12-31)7-5-16;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5-6,11-16,19H,7-10H2,1-4H3,(H,31,33,37);2-3,8-13,16H,4-7H2,1H3,(H2,26,27);2*3-21H2,1-2H3/t16-;13-;;/m11../s1
InChIKeyAURXNVNYIFDMRZ-UEVYCYTGSA-N
MW1649.99 g/mol
LogP28.45
Rot. Bonds49

About 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)

4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) (PubChem CID 157236555) has the molecular formula C91H140Cl4F2N10O6 and a molecular weight of 1649.99 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane).

Molecular Properties

Compound Name4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)
PubChem CID157236555
Molecular FormulaC91H140Cl4F2N10O6
Molecular Weight1649.99 g/mol
Exact Mass1646.97
IUPAC Name4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1NC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H30Cl2FN5O4.C22H22Cl2FN5O2.2C21H44/c1-16(23-20(28)5-6-21(30)24(23)29)38-22-11-17(12-31-25(22)33-26(37)39-27(2,3)4)18-13-32-35(14-18)19-7-9-34(15-36)10-8-19;1-13(20-17(23)2-3-18(25)21(20)24)32-19-8-14(9-27-22(19)26)15-10-28-30(11-15)16-4-6-29(12-31)7-5-16;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5-6,11-16,19H,7-10H2,1-4H3,(H,31,33,37);2-3,8-13,16H,4-7H2,1H3,(H2,26,27);2*3-21H2,1-2H3/t16-;13-;;/m11../s1
InChIKeyAURXNVNYIFDMRZ-UEVYCYTGSA-N
XLogP28.45
TPSA184.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.99
LogP ≤ 528.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)?
The IUPAC name of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) (CID 157236555) is 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane).
What is the SMILES notation for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)?
The canonical SMILES for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) is CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1NC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)?
The InChIKey is AURXNVNYIFDMRZ-UEVYCYTGSA-N. The full InChI is InChI=1S/C27H30Cl2FN5O4.C22H22Cl2FN5O2.2C21H44/c1-16(23-20(28)5-6-21(30)24(23)29)38-22-11-17(12-31-25(22)33-26(37)39-27(2,3)4)18-13-32-35(14-18)19-7-9-34(15-36)10-8-19;1-13(20-17(23)2-3-18(25)21(20)24)32-19-8-14(9-27-22(19)26)15-10-28-30(11-15)16-4-6-29(12-31)7-5-16;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5-6,11-16,19H,7-10H2,1-4H3,(H,31,33,37);2-3,8-13,16H,4-7H2,1H3,(H2,26,27);2*3-21H2,1-2H3/t16-;13-;;/m11../s1.
What are the key properties of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane)?
4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) has a molecular weight of 1649.99 g/mol, XLogP of 28.45, 49 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbaldehyde;tert-butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-formylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]carbamate;bis(henicosane) is sourced from PubChem (CID 157236555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).