2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H24ClF4N5O3S — CID 140642336

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC#CCOc1cccc(Cl)c1C1CC(c2csc(C3CCCCN3C(=O)Cn3nc(C(F)F)cc3C(F)F)n2)=NO1
InChIInChI=1S/C27H24ClF4N5O3S/c1-2-10-39-21-8-5-6-15(28)24(21)22-12-16(35-40-22)18-14-41-27(33-18)19-7-3-4-9-36(19)23(38)13-37-20(26(31)32)11-17(34-37)25(29)30/h1,5-6,8,11,14,19,22,25-26H,3-4,7,9-10,12-13H2
InChIKeyUBFAHAYSBYKWGJ-UHFFFAOYSA-N
MW610.03 g/mol
LogP6.50
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 140642336) has the molecular formula C27H24ClF4N5O3S and a molecular weight of 610.03 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID140642336
Molecular FormulaC27H24ClF4N5O3S
Molecular Weight610.03 g/mol
Exact Mass609.12
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC#CCOc1cccc(Cl)c1C1CC(c2csc(C3CCCCN3C(=O)Cn3nc(C(F)F)cc3C(F)F)n2)=NO1
InChIInChI=1S/C27H24ClF4N5O3S/c1-2-10-39-21-8-5-6-15(28)24(21)22-12-16(35-40-22)18-14-41-27(33-18)19-7-3-4-9-36(19)23(38)13-37-20(26(31)32)11-17(34-37)25(29)30/h1,5-6,8,11,14,19,22,25-26H,3-4,7,9-10,12-13H2
InChIKeyUBFAHAYSBYKWGJ-UHFFFAOYSA-N
XLogP6.50
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 140642336) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is C#CCOc1cccc(Cl)c1C1CC(c2csc(C3CCCCN3C(=O)Cn3nc(C(F)F)cc3C(F)F)n2)=NO1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is UBFAHAYSBYKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N5O3S/c1-2-10-39-21-8-5-6-15(28)24(21)22-12-16(35-40-22)18-14-41-27(33-18)19-7-3-4-9-36(19)23(38)13-37-20(26(31)32)11-17(34-37)25(29)30/h1,5-6,8,11,14,19,22,25-26H,3-4,7,9-10,12-13H2.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 610.03 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[2-[4-[5-(2-chloro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140642336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).