[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid

C29H29BCl2FN5O5 — CID 171357353

IUPAC[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)OCc1ccc(B(O)O)cc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H29BCl2FN5O5/c1-17(26-23(31)6-7-24(33)27(26)32)43-25-12-19(20-14-36-38(15-20)22-8-10-34-11-9-22)13-35-28(25)37-29(39)42-16-18-2-4-21(5-3-18)30(40)41/h2-7,12-15,17,22,34,40-41H,8-11,16H2,1H3,(H,35,37,39)/t17-/m1/s1
InChIKeyXIDQHQDOVAVPEC-QGZVFWFLSA-N
MW628.30 g/mol
LogP4.88
Rot. Bonds9

About [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid

[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid (PubChem CID 171357353) has the molecular formula C29H29BCl2FN5O5 and a molecular weight of 628.30 g/mol. Its IUPAC name is [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid
PubChem CID171357353
Molecular FormulaC29H29BCl2FN5O5
Molecular Weight628.30 g/mol
Exact Mass627.16
IUPAC Name[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)OCc1ccc(B(O)O)cc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H29BCl2FN5O5/c1-17(26-23(31)6-7-24(33)27(26)32)43-25-12-19(20-14-36-38(15-20)22-8-10-34-11-9-22)13-35-28(25)37-29(39)42-16-18-2-4-21(5-3-18)30(40)41/h2-7,12-15,17,22,34,40-41H,8-11,16H2,1H3,(H,35,37,39)/t17-/m1/s1
InChIKeyXIDQHQDOVAVPEC-QGZVFWFLSA-N
XLogP4.88
TPSA130.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.30
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid (CID 171357353) is [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid is C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)OCc1ccc(B(O)O)cc1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid?
The InChIKey is XIDQHQDOVAVPEC-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29BCl2FN5O5/c1-17(26-23(31)6-7-24(33)27(26)32)43-25-12-19(20-14-36-38(15-20)22-8-10-34-11-9-22)13-35-28(25)37-29(39)42-16-18-2-4-21(5-3-18)30(40)41/h2-7,12-15,17,22,34,40-41H,8-11,16H2,1H3,(H,35,37,39)/t17-/m1/s1.
What are the key properties of [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid?
[4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid has a molecular weight of 628.30 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamoyloxymethyl]phenyl]boronic acid is sourced from PubChem (CID 171357353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).