[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone

C19H27F2N5OS — CID 86816971

IUPAC[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone
SMILESCCc1csc(NC2CCN(C(=O)c3cnn(CC(C)C)c3C(F)F)CC2)n1
InChIInChI=1S/C19H27F2N5OS/c1-4-13-11-28-19(23-13)24-14-5-7-25(8-6-14)18(27)15-9-22-26(10-12(2)3)16(15)17(20)21/h9,11-12,14,17H,4-8,10H2,1-3H3,(H,23,24)
InChIKeyREFNXEWZGRLEJP-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.21
Rot. Bonds7

About [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone

[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone (PubChem CID 86816971) has the molecular formula C19H27F2N5OS and a molecular weight of 411.52 g/mol. Its IUPAC name is [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone
PubChem CID86816971
Molecular FormulaC19H27F2N5OS
Molecular Weight411.52 g/mol
Exact Mass411.19
IUPAC Name[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone
SMILESCCc1csc(NC2CCN(C(=O)c3cnn(CC(C)C)c3C(F)F)CC2)n1
InChIInChI=1S/C19H27F2N5OS/c1-4-13-11-28-19(23-13)24-14-5-7-25(8-6-14)18(27)15-9-22-26(10-12(2)3)16(15)17(20)21/h9,11-12,14,17H,4-8,10H2,1-3H3,(H,23,24)
InChIKeyREFNXEWZGRLEJP-UHFFFAOYSA-N
XLogP4.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone (CID 86816971) is [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone is CCc1csc(NC2CCN(C(=O)c3cnn(CC(C)C)c3C(F)F)CC2)n1.
What is the InChIKey of [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone?
The InChIKey is REFNXEWZGRLEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5OS/c1-4-13-11-28-19(23-13)24-14-5-7-25(8-6-14)18(27)15-9-22-26(10-12(2)3)16(15)17(20)21/h9,11-12,14,17H,4-8,10H2,1-3H3,(H,23,24).
What are the key properties of [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone?
[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone has a molecular weight of 411.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86816971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).