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[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate

C28H32F2N8O4S — CID 155782883

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)C(C)(C)N)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C28H32F2N8O4S/c1-4-41-18-7-5-17(6-8-18)38-13-20(24(36-38)23-19(29)9-10-22(30)35-23)33-25(39)21-14-43-26(34-21)16-11-32-37(12-16)15-42-27(40)28(2,3)31/h9-14,17-18H,4-8,15,31H2,1-3H3,(H,33,39)
InChIKeyBCNNKPAGGLFFQR-UHFFFAOYSA-N
MW614.68 g/mol
LogP4.55
Rot. Bonds10

About [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate (PubChem CID 155782883) has the molecular formula C28H32F2N8O4S and a molecular weight of 614.68 g/mol. Its IUPAC name is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate
PubChem CID155782883
Molecular FormulaC28H32F2N8O4S
Molecular Weight614.68 g/mol
Exact Mass614.22
IUPAC Name[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)C(C)(C)N)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C28H32F2N8O4S/c1-4-41-18-7-5-17(6-8-18)38-13-20(24(36-38)23-19(29)9-10-22(30)35-23)33-25(39)21-14-43-26(34-21)16-11-32-37(12-16)15-42-27(40)28(2,3)31/h9-14,17-18H,4-8,15,31H2,1-3H3,(H,33,39)
InChIKeyBCNNKPAGGLFFQR-UHFFFAOYSA-N
XLogP4.55
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate?
The IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate (CID 155782883) is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate.
What is the SMILES notation for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate?
The canonical SMILES for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)C(C)(C)N)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.
What is the InChIKey of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate?
The InChIKey is BCNNKPAGGLFFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O4S/c1-4-41-18-7-5-17(6-8-18)38-13-20(24(36-38)23-19(29)9-10-22(30)35-23)33-25(39)21-14-43-26(34-21)16-11-32-37(12-16)15-42-27(40)28(2,3)31/h9-14,17-18H,4-8,15,31H2,1-3H3,(H,33,39).
What are the key properties of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate?
[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate has a molecular weight of 614.68 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 155782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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